1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 792195
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C1(CN(C(=O)c2c(OC)cccc2)CCC1)(C(=O)O)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H25NO4/c1-16-8-3-4-9-17(16)14-22(21(25)26)12-7-13-23(15-22)20(24)18-10-5-6-11-19(18)27-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,25,26)
• InChIKey: PQIIGEKAMQLGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(2-methoxybenzoyl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2192388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6898966
• LogD (pH = 7.4): 0.9701178
• Log P: 3.9903934
• 摩尔折射率: 103.8591 cm^3
• 极化性: 39.71257 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: 3.38
• LOG S: -4.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5