1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 863767
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O2S/c1-27-15-19(25)23-10-6-18(7-11-23)24-9-3-5-17(14-24)20(26)22-13-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,22,26)
• InChIKey: PZIHEXZEOYHKHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.24025
• LogD (pH = 7.4): -1.8906804
• Log P: 0.2099968
• 摩尔折射率: 109.5931 cm^3
• 极化性: 42.602028 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.21
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6