5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 840122
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: n1(c(nc2c1c(C(=O)NCCN1CCCCC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)NCCN2CCCCC2)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C24H31N5O3S/c1-3-33(31,32)27-19-16-20(24(30)25-12-15-29-13-8-5-9-14-29)22-21(17-19)26-23(28(22)2)18-10-6-4-7-11-18/h4,6-7,10-11,16-17,27H,3,5,8-9,12-15H2,1-2H3,(H,25,30)
• InChIKey: DFTXUQSOJAZUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-3-methyl-2-phenyl-N-[2-(piperidin-1-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-N-[2-(1-piperidinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.687585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4711422
• LogD (pH = 7.4): 1.3534975
• Log P: 1.7538947
• 摩尔折射率: 140.6586 cm^3
• 极化性: 52.178898 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 4.37
• LOG S: -4.68
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6