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

• ChemBase编号: 462962
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: S(=O)(=O)(CCNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCS(=O)(=O)C
• InChI: InChI=1S/C20H32N4O3S/c1-28(26,27)13-9-22-20(25)18-5-3-10-24(16-18)19-6-11-23(12-7-19)15-17-4-2-8-21-14-17/h2,4,8,14,18-19H,3,5-7,9-13,15-16H2,1H3,(H,22,25)
• InChIKey: ZTAAYQPGTMXCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.043927
• LogD (pH = 7.4): -2.5161982
• Log P: -0.9507796
• 摩尔折射率: 110.9091 cm^3
• 极化性: 44.037834 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.55
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7