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

• ChemBase编号: 710148
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C19H20N2O3/c22-18(23)16-8-6-14(7-9-16)12-15-10-11-21(13-15)19(24)20-17-4-2-1-3-5-17/h1-9,15H,10-13H2,(H,20,24)(H,22,23)
• InChIKey: BMXXTGCQJVNQGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8871464
• LogD (pH = 7.4): 0.21269298
• Log P: 3.3314886
• 摩尔折射率: 93.3559 cm^3
• 极化性: 34.897835 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4