1-(2-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

• ChemBase编号: 624745
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(C(=O)O)(CC1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-27-19-10-6-5-9-18(19)20(24)23-15-13-22(14-16-23,21(25)26)12-11-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,25,26)
• InChIKey: WCGAWQWSYYEKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• 别名: 1-(2-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0528555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.306824
• LogD (pH = 7.4): 0.63765866
• Log P: 3.7656333
• 摩尔折射率: 103.5729 cm^3
• 极化性: 39.78928 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.66
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6