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

• ChemBase编号: 449521
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1F)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H19FN2O4/c20-15-5-1-2-6-16(15)26-19(18(24)25)7-10-22(11-8-19)17(23)12-14-4-3-9-21-13-14/h1-6,9,13H,7-8,10-12H2,(H,24,25)
• InChIKey: SWCCEAMYQVWOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4445333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18125175
• LogD (pH = 7.4): -1.6952906
• Log P: 0.483297
• 摩尔折射率: 91.1493 cm^3
• 极化性: 35.160736 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: 1.6
• LOG S: -1.88
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5