4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid

• ChemBase编号: 572703
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c23-19(24)17-10-8-15(9-11-17)13-16-5-4-12-22(14-16)20(25)21-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,21,25)(H,23,24)
• InChIKey: VUHMFWGTLKFMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(phenylcarbamoyl)piperidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(anilinocarbonyl)-3-piperidinyl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• Log P: 3.56
• LOG S: -4.71
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 97.9569 cm^3
• 极化性: 36.73797 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.067972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.331715
• LogD (pH = 7.4): 0.65726167
• Log P: 3.7760572