4-(dimethylsulfamoyl)-N-(2-methylquinolin-8-yl)piperazine-1-carboxamide

• ChemBase编号: 479707
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c3nc(ccc3ccc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H23N5O3S/c1-13-7-8-14-5-4-6-15(16(14)18-13)19-17(23)21-9-11-22(12-10-21)26(24,25)20(2)3/h4-8H,9-12H2,1-3H3,(H,19,23)
• InChIKey: PUZMJSBOIBYZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-(2-methylquinolin-8-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-(2-methylquinolin-8-yl)piperazine-1-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-(2-methylquinolin-8-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16038868
• LogD (pH = 7.4): 0.17394398
• Log P: 0.17413807
• 摩尔折射率: 100.3943 cm^3
• 极化性: 40.04566 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.38
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 1