ethyl 1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 453114
• 分子式: C23H35N5O5S
• 平均质量: 493.6195
• 单一同位素质量: 493.23589025
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CCC(C(=O)OCC)CC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cc(cc2c1n(C)c(n2)CC(C)C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C23H35N5O5S/c1-7-33-23(30)16-8-10-28(11-9-16)22(29)18-13-17(25-34(31,32)26(4)5)14-19-21(18)27(6)20(24-19)12-15(2)3/h13-16,25H,7-12H2,1-6H3
• InChIKey: CVYQDPDBPFGKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazol-7-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.444766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.84573495
• LogD (pH = 7.4): 1.2629838
• Log P: 1.2766104
• 摩尔折射率: 130.1051 cm^3
• 极化性: 51.840572 Å^3
• 极化表面积: 113.84 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: 8
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.9
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4