N-methyl-N-[2-(methylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 682075
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: C1(C(=O)N(CCSC)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CSCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H34N4OS/c1-23(13-14-27-2)21(26)19-6-4-10-25(17-19)20-7-11-24(12-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20H,4,6-8,10-14,16-17H2,1-2H3
• InChIKey: OGLCGVWMNOXDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(methylthio)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.212395
• LogD (pH = 7.4): -1.3514614
• Log P: 1.385573
• 摩尔折射率: 114.8643 cm^3
• 极化性: 44.7606 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7