1-[3-(dimethylsulfamoyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase编号: 863965
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc(c(cc1C)C)C)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cc(NCc2cc(C)c(cc2C)C)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C25H34N4O4S/c1-16-9-18(3)21(10-17(16)2)14-27-22-11-20(12-23(13-22)34(32,33)28(4)5)25(31)29-8-6-7-19(15-29)24(26)30/h9-13,19,27H,6-8,14-15H2,1-5H3,(H2,26,30)
• InChIKey: RECNCVDARDUPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• 别名: 1-{3-[(dimethylamino)sulfonyl]-5-[(2,4,5-trimethylbenzyl)amino]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4841256
• LogD (pH = 7.4): 2.484211
• Log P: 2.4842122
• 摩尔折射率: 136.8612 cm^3
• 极化性: 51.52979 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.62
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6