1-[3-(dimethylsulfamoyl)-5-({[3-(2-methylphenyl)phenyl]methyl}amino)benzoyl]piperidine-3-carboxamide

• ChemBase编号: 535487
• 分子式: C29H34N4O4S
• 平均质量: 534.66966
• 单一同位素质量: 534.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc(c2c(C)cccc2)ccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2cccc(c2)c2ccccc2C)cc(c1)S(=O)(=O)N(C)C)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C29H34N4O4S/c1-20-8-4-5-12-27(20)22-10-6-9-21(14-22)18-31-25-15-24(16-26(17-25)38(36,37)32(2)3)29(35)33-13-7-11-23(19-33)28(30)34/h4-6,8-10,12,14-17,23,31H,7,11,13,18-19H2,1-3H3,(H2,30,34)
• InChIKey: XJQPTOTXZWVDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)-5-({[3-(2-methylphenyl)phenyl]methyl}amino)benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)-5-({[3-(2-methylphenyl)phenyl]methyl}amino)benzoyl]piperidine-3-carboxamide
• 别名: 1-(3-[(dimethylamino)sulfonyl]-5-{[(2'-methyl-3-biphenylyl)methyl]amino}benzoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1879635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1045065
• LogD (pH = 7.4): 3.1045935
• Log P: 3.1045947
• 摩尔折射率: 151.915 cm^3
• 极化性: 58.918705 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.82
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 7