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

• ChemBase编号: 580353
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCc1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N(C)C)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C23H30N4O4S/c1-16-7-4-5-8-17(16)14-25-20-11-19(12-21(13-20)32(30,31)26(2)3)23(29)27-10-6-9-18(15-27)22(24)28/h4-5,7-8,11-13,18,25H,6,9-10,14-15H2,1-3H3,(H2,24,28)
• InChIKey: BBFFSWYAAPNTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylsulfamoyl)-5-{[(2-methylphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(dimethylsulfamoyl)-5-{[(2-methylphenyl)methyl]amino}benzoyl]piperidine-3-carboxamide
• 别名: 1-{3-[(dimethylamino)sulfonyl]-5-[(2-methylbenzyl)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): 1.4572828
• LogD (pH = 7.4): 1.4573681
• Log P: 1.4573693
• 摩尔折射率: 126.7788 cm^3
• 极化性: 48.00833 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: 1.84
• LOG S: -3.74
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6