N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 842746
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C20H25N3OS/c1-22(14-16-7-5-9-18(13-16)25-2)20(24)17-8-6-12-23(15-17)19-10-3-4-11-21-19/h3-5,7,9-11,13,17H,6,8,12,14-15H2,1-2H3
• InChIKey: UJZCDIFHGZKROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8004718
• LogD (pH = 7.4): 3.6365092
• Log P: 3.6801927
• 摩尔折射率: 105.8582 cm^3
• 极化性: 40.26161 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5