4-(1H-1,3-benzodiazol-1-yl)-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid

• ChemBase编号: 828168
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N1CCC(n2cnc3c2cccc3)(C(=O)O)CC1)N(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)N(C)C)n1cnc2c1cccc2
• InChI: InChI=1S/C15H20N4O4S/c1-17(2)24(22,23)18-9-7-15(8-10-18,14(20)21)19-11-16-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3,(H,20,21)
• InChIKey: WCAMRIAZDXARID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(dimethylsulfamoyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(dimethylamino)sulfonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6263473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4243851
• LogD (pH = 7.4): -2.8969173
• Log P: -1.2592334
• 摩尔折射率: 87.881 cm^3
• 极化性: 36.029022 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.68
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2