4-hydroxy-1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 748097
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: c1(c(N2CCC(C(=O)O)(CC2)O)nccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c13-12(14,15)8-2-1-5-16-9(8)17-6-3-11(20,4-7-17)10(18)19/h1-2,5,20H,3-4,6-7H2,(H,18,19)
• InChIKey: OHIFJXGFPPTGQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5085006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46895826
• LogD (pH = 7.4): -1.8241694
• Log P: -0.28797674
• 摩尔折射率: 64.4656 cm^3
• 极化性: 23.430187 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.98
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3