1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

• ChemBase编号: 783963
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)CCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-27-19-9-5-8-18(16-19)20(24)23-14-12-22(13-15-23,21(25)26)11-10-17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3,(H,25,26)
• InChIKey: GXGXYPOGNKQUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid
• 别名: 1-(3-methoxybenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0710645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.324245
• LogD (pH = 7.4): 0.64872885
• Log P: 3.7656333
• 摩尔折射率: 103.5729 cm^3
• 极化性: 39.78721 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: 3.55
• LOG S: -4.91
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6