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

• ChemBase编号: 348484
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C(=O)(N1CCC(Cc2cc(C(=O)O)ccc2)CC1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-27-19-13-16(5-6-18(19)23)20(24)22-9-7-14(8-10-22)11-15-3-2-4-17(12-15)21(25)26/h2-6,12-14,23H,7-11H2,1H3,(H,25,26)
• InChIKey: SXAHQDRVQKKOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0694904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7402993
• LogD (pH = 7.4): 0.05339626
• Log P: 3.1833425
• 摩尔折射率: 102.0167 cm^3
• 极化性: 38.4678 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5