4-(3-fluorophenoxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 472570
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2ccncc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C17H17FN2O3/c18-13-2-1-3-15(12-13)23-17(16(21)22)6-10-20(11-7-17)14-4-8-19-9-5-14/h1-5,8-9,12H,6-7,10-11H2,(H,21,22)
• InChIKey: QGLUDELAWAUWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-pyridin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4996274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1526515
• LogD (pH = 7.4): 1.1297745
• Log P: 1.1500604
• 摩尔折射率: 82.6547 cm^3
• 极化性: 31.379566 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.15
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4