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

• ChemBase编号: 397639
• 分子式: C17H16F2N2O3
• 平均质量: 334.3173464
• 单一同位素质量: 334.11289882
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C17H16F2N2O3/c18-12-2-1-3-13(10-12)24-17(16(22)23)5-8-21(9-6-17)15-4-7-20-11-14(15)19/h1-4,7,10-11H,5-6,8-9H2,(H,22,23)
• InChIKey: VXQQZNMFEXYQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3894098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2478131
• LogD (pH = 7.4): 0.2552039
• Log P: 1.288889
• 摩尔折射率: 82.8711 cm^3
• 极化性: 31.139326 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: 2.74
• LOG S: -3.58
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4