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

• ChemBase编号: 602267
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(C(=O)O)(CCN(C(=O)Cc2ccncc2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c20-15-1-3-16(4-2-15)26-19(18(24)25)7-11-22(12-8-19)17(23)13-14-5-9-21-10-6-14/h1-6,9-10H,7-8,11-13H2,(H,24,25)
• InChIKey: VFVYZIVSSDYLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4399807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11257577
• LogD (pH = 7.4): -1.6395044
• Log P: 0.45369768
• 摩尔折射率: 91.1493 cm^3
• 极化性: 35.16005 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: 1.73
• LOG S: -1.99
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5