N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 400374
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC(CC2)c2ccncc2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)21-17-4-2-3-16(13-17)20-18(23)22-11-7-15(8-12-22)14-5-9-19-10-6-14/h2-6,9-10,13,15,21H,7-8,11-12H2,1H3,(H,20,23)
• InChIKey: XPBYMWKDAFJHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-{3-[(methylsulfonyl)amino]phenyl}-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 100.703 cm^3
• 极化性: 38.843575 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.481799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6362372
• LogD (pH = 7.4): 0.7465301
• Log P: 0.7514187

Provided by Chembridge

• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.69