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

• ChemBase编号: 378155
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c20-14-4-3-6-16(12-14)26-19(18(24)25)7-10-22(11-8-19)17(23)13-15-5-1-2-9-21-15/h1-6,9,12H,7-8,10-11,13H2,(H,24,25)
• InChIKey: VKXYUCJZLVXSMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3451693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1318459
• LogD (pH = 7.4): -1.4653828
• Log P: 0.82152385
• 摩尔折射率: 90.7773 cm^3
• 极化性: 35.16108 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: 1.7
• LOG S: -1.97
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5