4-[1-(dimethylsulfamoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 648411
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)N(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-15(2)21(19,20)16-9-3-4-13(10-16)11-5-7-12(8-6-11)14(17)18/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)
• InChIKey: YRZGNFMYCUXGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(dimethylsulfamoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(dimethylsulfamoyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(dimethylamino)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5349031
• LogD (pH = 7.4): -2.2091072
• Log P: 0.9101262
• 摩尔折射率: 80.3932 cm^3
• 极化性: 31.696262 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.16
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2