3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 682324
• 分子式: C13H15F3N2O4
• 平均质量: 320.2644096
• 单一同位素质量: 320.09839163
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4/c14-13(15,16)10-2-1-8(11(21)17-10)12(22)18-4-3-7(6-19)9(20)5-18/h1-2,7,9,19-20H,3-6H2,(H,17,21)/t7-,9+/m1/s1
• InChIKey: GANGEGAWCAOMFX-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 9.642656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0034394
• LogD (pH = 7.4): 1.0010302
• Log P: 1.0034703
• 摩尔折射率: 70.474 cm^3
• 极化性: 25.90616 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.44
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3