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

• ChemBase编号: 723853
• 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)Cc2cnccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c20-15-4-1-5-16(12-15)26-19(18(24)25)6-9-22(10-7-19)17(23)11-14-3-2-8-21-13-14/h1-5,8,12-13H,6-7,9-11H2,(H,24,25)
• InChIKey: WAUAROKTBWAVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4370735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18419546
• LogD (pH = 7.4): -1.6967897
• Log P: 0.4809303
• 摩尔折射率: 91.1493 cm^3
• 极化性: 35.160423 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