4-(2-methylphenoxy)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 576527
• 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)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H22N2O4/c1-15-5-2-3-7-17(15)26-20(19(24)25)8-11-22(12-9-20)18(23)13-16-6-4-10-21-14-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,24,25)
• InChIKey: JTZKWWVJRXPGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-(pyridin-3-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5764031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24724573
• LogD (pH = 7.4): -1.2940346
• Log P: 0.897605
• 摩尔折射率: 95.9741 cm^3
• 极化性: 37.20234 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.24
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5