2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 714383
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)(C1CN(Cc2c(C(=O)O)cccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-26-18-9-4-7-15(12-18)20(23)17-8-5-11-22(14-17)13-16-6-2-3-10-19(16)21(24)25/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,24,25)
• InChIKey: GJUQULVPRJZOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2254965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6699208
• LogD (pH = 7.4): 0.6407523
• Log P: 0.6703305
• 摩尔折射率: 100.3651 cm^3
• 极化性: 38.499542 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.83
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6