4-benzyl-1-(4-methoxy-3-methylbenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 508804
• 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)(Cc2ccccc2)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(CC1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-16-14-18(8-9-19(16)27-2)20(24)23-12-10-22(11-13-23,21(25)26)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: AVZIUGYZFLJEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(4-methoxy-3-methylbenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-benzyl-1-(4-methoxy-3-methylbenzoyl)piperidine-4-carboxylic acid
• 别名: 4-benzyl-1-(4-methoxy-3-methylbenzoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.084292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4057376
• LogD (pH = 7.4): 0.7257352
• Log P: 3.834486
• 摩尔折射率: 104.0131 cm^3
• 极化性: 39.710995 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.95
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5