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

• ChemBase编号: 742118
• 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)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c22-19(23)15-7-5-11-18(13-15)26(24,25)20-16-8-6-12-21(14-16)17-9-3-1-2-4-10-17/h5,7,11,13,16-17,20H,1-4,6,8-10,12,14H2,(H,22,23)
• InChIKey: DILIETQVWVAWAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6515632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45551884
• LogD (pH = 7.4): 0.43851525
• Log P: 0.4583551
• 摩尔折射率: 101.2143 cm^3
• 极化性: 40.113495 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: 4.31
• LOG S: -5.66
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4