N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 530243
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-23(2)28(26,27)24-14-6-7-17(16-24)15-22-21(25)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,22,25)
• InChIKey: KRNBNMXWUPNRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(dimethylamino)sulfonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9369804
• LogD (pH = 7.4): 1.936982
• Log P: 1.936982
• 摩尔折射率: 111.7799 cm^3
• 极化性: 44.943096 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4