2-{[(3R,4R)-3-hydroxypiperidin-4-yl]amino}-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 461067
• 分子式: C12H15F3N4O2
• 平均质量: 304.2683096
• 单一同位素质量: 304.1147104
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C12H15F3N4O2/c13-12(14,15)9-2-1-6(10(16)21)11(19-9)18-7-3-4-17-5-8(7)20/h1-2,7-8,17,20H,3-5H2,(H2,16,21)(H,18,19)/t7-,8-/m1/s1
• InChIKey: AVOKIJVKMSWKQZ-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-hydroxypiperidin-4-yl]amino}-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{[(3R,4R)-3-hydroxypiperidin-4-yl]amino}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-{[(3R*,4R*)-3-hydroxypiperidin-4-yl]amino}-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.501413
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6074104
• LogD (pH = 7.4): -1.4003493
• Log P: 0.5406117
• 摩尔折射率: 70.342 cm^3
• 极化性: 25.372438 Å^3
• 极化表面积: 100.27 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: 4
• Log P: 1.95
• LOG S: -3.08
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4