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

• ChemBase编号: 453857
• 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(CC2)Cc2ccncc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCS(=O)(=O)C
• InChI: InChI=1S/C20H32N4O3S/c1-28(26,27)14-10-22-20(25)18-3-2-11-24(16-18)19-6-12-23(13-7-19)15-17-4-8-21-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-16H2,1H3,(H,22,25)
• InChIKey: OSIODUZWFDUPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.485165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.127266
• LogD (pH = 7.4): -2.5676453
• Log P: -0.9507796
• 摩尔折射率: 110.9091 cm^3
• 极化性: 44.037586 Å^3

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.55