4-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid

• ChemBase编号: 514833
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(NC1CN(C2CCCCCC2)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(23)15-9-11-18(12-10-15)26(24,25)20-16-6-5-13-21(14-16)17-7-3-1-2-4-8-17/h9-12,16-17,20H,1-8,13-14H2,(H,22,23)
• InChIKey: KQBSPTWVRSHLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 4-[(1-cycloheptylpiperidin-3-yl)sulfamoyl]benzoic acid
• 别名: 4-{[(1-cycloheptyl-3-piperidinyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4697306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4560242
• LogD (pH = 7.4): 0.43791056
• Log P: 0.45770004
• 摩尔折射率: 101.2143 cm^3
• 极化性: 40.11411 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.71
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4