(3R,4R)-4-amino-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 359013
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: C(c1ncc(CN2C[C@H]([C@@H](CC2)N)O)cc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)11-2-1-8(5-17-11)6-18-4-3-9(16)10(19)7-18/h1-2,5,9-10,19H,3-4,6-7,16H2/t9-,10-/m1/s1
• InChIKey: LADTYVQRVZJAQQ-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6859531
• LogD (pH = 7.4): -1.9062533
• Log P: 0.48155206
• 摩尔折射率: 64.5244 cm^3
• 极化性: 24.553576 Å^3
• 极化表面积: 62.38 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: -0.07
• LOG S: -0.14
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3