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

• ChemBase编号: 670124
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c23-19-8-3-15(4-9-19)5-10-20(24)22-12-11-17(14-22)13-16-1-6-18(7-2-16)21(25)26/h1-4,6-9,17,23H,5,10-14H2,(H,25,26)
• InChIKey: MKKMGKYYEDYQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9547478
• LogD (pH = 7.4): 0.27696246
• Log P: 3.3991327
• 摩尔折射率: 99.5279 cm^3
• 极化性: 38.06149 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.07
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6