1-[3-(dimethylsulfamoyl)-5-{[(3-hydroxy-4-methoxyphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide

• ChemBase编号: 530320
• 分子式: C23H30N4O6S
• 平均质量: 490.5725
• 单一同位素质量: 490.1886057
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1cc(c(cc1)OC)O)N(C)C
• Canonical SMILES: COc1ccc(cc1O)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C23H30N4O6S/c1-26(2)34(31,32)19-11-17(23(30)27-8-4-5-16(14-27)22(24)29)10-18(12-19)25-13-15-6-7-21(33-3)20(28)9-15/h6-7,9-12,16,25,28H,4-5,8,13-14H2,1-3H3,(H2,24,29)
• InChIKey: QZKTVJWZYLEFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851376
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.48260447
• LogD (pH = 7.4): 0.48118708
• Log P: 0.4827113
• 摩尔折射率: 130.1817 cm^3
• 极化性: 49.4266 Å^3
• 极化表面积: 142.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.57
• LOG S: -3.35
• 极化表面积: 142.27 Å^2
• 可自由旋转的化学键: 6