Category: 3612-18-8

Crystal structure determination, hirshfeld surface analysis and quantum computational studies of (3E,5E)-1-ethyl-3,5-bis(naphthalen-1-yl-methylidene)piperidin-4-one: A novel RORc inhibitor was written by V, Rajni Swamy;C, Ravikumar. And the article was included in Journal of Molecular Structure in 2021.HPLC of Formula: 3612-18-8 This article mentions the following:

The title compound (3E,5E)-1-ethyl-3,5-bis (naphthalen-1-yl-methylidene) piperidin-4-one (C₂₉H₂₅NO), belongs to a class of polysubstituted piperidones with the olefinic double bonds being in an E configuration. It crystallizes in the monoclinic space group with one mol. in the asym. unit. The crystal packing in the 伪, 尾-unsaturated ketone is a consequence of dominant intra and intermol. C-H路路路O interactions. The crystal structure is further stabilized by four C-H路路路蟺 interactions. Hirshfeld surface anal. was carried out to quantify the interactions and an interaction energy anal. was done to study the interactions between pairs of mols. The optimized structure calculated was calculated using d. functional theory at the B3LYP/ 6-31G(d,p) level and was compared with the exptl. determined solid state structure. Mol. docking studies was carried out in silico to investigate the biol. activity of the title compound with the human RORc protein (PDB ID: 4WLB). In the experiment, the researchers used many compounds, for example, 1-Ethylpiperidin-4-one (cas: 3612-18-8HPLC of Formula: 3612-18-8).

1-Ethylpiperidin-4-one (cas: 3612-18-8) belongs to piperidine derivatives. Piperidine and its derivatives have become increasingly popular in many synthetic schemes. Industrially, piperidine is produced by the hydrogenation of pyridine, usually over a molybdenum disulfide catalyst. Pyridine can also be reduced to piperidine via a modified Birch reduction using sodium in ethanol.HPLC of Formula: 3612-18-8

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Thermochemistry of some derivatives of 2- and 4-piperidone was written by Ribeiro da Silva, Manuel A. V.;Cabral, Joana I. T. A.. And the article was included in Journal of Chemical & Engineering Data in 2006.Application of 3612-18-8 This article mentions the following:

Standard (p掳 = 0.1 MPa) energies of combustion for 2-piperidone, 1-methyl-2-piperidone, 1-benzyl-2-piperidone, 1-methyl-4-piperidone, 1-ethyl-4-piperidone, and 1-benzyl-4-piperidone were measured at T = 298.15 K by static bomb calorimetry. The standard molar enthalpies of formation in the condensed phase were derived. The standard molar enthalpies of vaporization at T = 298.15 K of the piperidone and derivatives studied were determined by high-temperature Calvet microcalorimetry. The resp. standard molar enthalpies of formation in the gaseous phase, at T = 298.15 K, were derived. These results are discussed in terms of mol. structure contributions. In the experiment, the researchers used many compounds, for example, 1-Ethylpiperidin-4-one (cas: 3612-18-8Application of 3612-18-8).

1-Ethylpiperidin-4-one (cas: 3612-18-8) belongs to piperidine derivatives.Piperidine is a key saturated heterocyclic scaffold found in several of the top-selling small molecule pharmaceuticals and natural alkaloids, with a diverse range of biological activities. Piperidine derivatives bearing a masked aldehyde function in the 蔚-position are easily transformed into quinolizidine compounds through intramolecular reductive amination.Application of 3612-18-8

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Crystal structure determination, hirshfeld surface analysis and quantum computational studies of (3E,5E)-1-ethyl-3,5-bis(naphthalen-1-yl-methylidene)piperidin-4-one: A novel RORc inhibitor was written by V, Rajni Swamy;C, Ravikumar. And the article was included in Journal of Molecular Structure in 2021.HPLC of Formula: 3612-18-8 This article mentions the following:

The title compound (3E,5E)-1-ethyl-3,5-bis (naphthalen-1-yl-methylidene) piperidin-4-one (C₂₉H₂₅NO), belongs to a class of polysubstituted piperidones with the olefinic double bonds being in an E configuration. It crystallizes in the monoclinic space group with one mol. in the asym. unit. The crystal packing in the α, β-unsaturated ketone is a consequence of dominant intra and intermol. C-H···O interactions. The crystal structure is further stabilized by four C-H···π interactions. Hirshfeld surface anal. was carried out to quantify the interactions and an interaction energy anal. was done to study the interactions between pairs of mols. The optimized structure calculated was calculated using d. functional theory at the B3LYP/ 6-31G(d,p) level and was compared with the exptl. determined solid state structure. Mol. docking studies was carried out in silico to investigate the biol. activity of the title compound with the human RORc protein (PDB ID: 4WLB). In the experiment, the researchers used many compounds, for example, 1-Ethylpiperidin-4-one (cas: 3612-18-8HPLC of Formula: 3612-18-8).

1-Ethylpiperidin-4-one (cas: 3612-18-8) belongs to piperidine derivatives. Piperidine and its derivatives have become increasingly popular in many synthetic schemes. Industrially, piperidine is produced by the hydrogenation of pyridine, usually over a molybdenum disulfide catalyst. Pyridine can also be reduced to piperidine via a modified Birch reduction using sodium in ethanol.HPLC of Formula: 3612-18-8

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem

Thermochemistry of some derivatives of 2- and 4-piperidone was written by Ribeiro da Silva, Manuel A. V.;Cabral, Joana I. T. A.. And the article was included in Journal of Chemical & Engineering Data in 2006.Application of 3612-18-8 This article mentions the following:

Standard (p° = 0.1 MPa) energies of combustion for 2-piperidone, 1-methyl-2-piperidone, 1-benzyl-2-piperidone, 1-methyl-4-piperidone, 1-ethyl-4-piperidone, and 1-benzyl-4-piperidone were measured at T = 298.15 K by static bomb calorimetry. The standard molar enthalpies of formation in the condensed phase were derived. The standard molar enthalpies of vaporization at T = 298.15 K of the piperidone and derivatives studied were determined by high-temperature Calvet microcalorimetry. The resp. standard molar enthalpies of formation in the gaseous phase, at T = 298.15 K, were derived. These results are discussed in terms of mol. structure contributions. In the experiment, the researchers used many compounds, for example, 1-Ethylpiperidin-4-one (cas: 3612-18-8Application of 3612-18-8).

1-Ethylpiperidin-4-one (cas: 3612-18-8) belongs to piperidine derivatives.Piperidine is a key saturated heterocyclic scaffold found in several of the top-selling small molecule pharmaceuticals and natural alkaloids, with a diverse range of biological activities. Piperidine derivatives bearing a masked aldehyde function in the ε-position are easily transformed into quinolizidine compounds through intramolecular reductive amination.Application of 3612-18-8

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem