4-(2-methylphenoxy)-1-(6-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 482075
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-14-6-3-4-9-17(14)26-20(19(24)25)10-12-22(13-11-20)18(23)16-8-5-7-15(2)21-16/h3-9H,10-13H2,1-2H3,(H,24,25)
• InChIKey: BXWGVZABPYITCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(6-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(6-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(6-methylpyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4146776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34734204
• LogD (pH = 7.4): -0.9623264
• Log P: 2.2601917
• 摩尔折射率: 96.1422 cm^3
• 极化性: 36.923706 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4