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

• ChemBase编号: 354838
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-15-4-2-6-17(12-15)26-20(19(24)25)7-10-22(11-8-20)18(23)13-16-5-3-9-21-14-16/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: RVLWEHMLVPBNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5703716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24435826
• LogD (pH = 7.4): -1.295611
• Log P: 0.89554965
• 摩尔折射率: 95.9741 cm^3
• 极化性: 37.201496 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