Liao, Chenzhong’s team published research in Journal of Chemical Information and Modeling in 2009 | CAS: 1690-72-8

Methyl 1-methylpiperidine-3-carboxylate(cas: 1690-72-8) is a member of piperidine. Piperidine-containing compounds are also frequently employed in synthesis as ligands or auxiliaries. Accordingly, many efforts have been devoted to the development of novel methods for the synthesis of these compounds over the years.Reference of Methyl 1-methylpiperidine-3-carboxylate

Liao, Chenzhong; Nicklaus, Marc C. published their research in Journal of Chemical Information and Modeling on December 31 ,2009. The article was titled 《Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances》.Reference of Methyl 1-methylpiperidine-3-carboxylate The article contains the following contents:

Knowledge of the possible ionization states of a pharmaceutical substance, embodied in the pKa values (logarithm of the acid dissociation constant), is vital for understanding many properties essential to drug development. We compare nine com. available or free programs for predicting ionization constants Eight of these programs are based on empirical methods: ACD/pKa DB 12.0, ADME Boxes 4.9, ADMET Predictor 3.0, Epik 1.6, Marvin 5.1.4, Pallas pKalc Net 2.0, Pipeline Pilot 5.0, and SPARC 4.2; one program is based on a quantum chem. method: Jaguar 7.5. We compared their performances by applying them to 197 pharmaceutical substances with 261 carefully determined and highly reliable exptl. pKa values from a literature source. The programs ADME Boxes 4.9, ACD/pKa DB 12.0, and SPARC 4.2 ranked as the top three with mean absolute deviations of 0.389, 0.478, and 0.651 and r2 values of 0.944, 0.908, and 0.894, resp. ACD/pKa DB 12.0 predicted all sites, whereas ADME Boxes 4.9 and SPARC 4.2 failed to predict 5 and 18 sites, resp. The performance of the quantum chem.-based program Jaguar 7.5 was not as expected, with a mean absolute deviation of 1.283 and an r2 value of 0.579, indicating the potential for further development of this type of approach to pKa prediction. In the part of experimental materials, we found many familiar compounds, such as Methyl 1-methylpiperidine-3-carboxylate(cas: 1690-72-8Reference of Methyl 1-methylpiperidine-3-carboxylate)

Methyl 1-methylpiperidine-3-carboxylate(cas: 1690-72-8) is a member of piperidine. Piperidine-containing compounds are also frequently employed in synthesis as ligands or auxiliaries. Accordingly, many efforts have been devoted to the development of novel methods for the synthesis of these compounds over the years.Reference of Methyl 1-methylpiperidine-3-carboxylate

Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem