1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 441849
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-4-2-1-3-9(10)7-13(21)19-6-5-11(18)12(20)8-19/h1-4,11-12,20H,5-8,18H2/t11-,12-/m1/s1
• InChIKey: ODOJEOMDVLFUQI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4R*)-4-amino-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2200365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3282719
• LogD (pH = 7.4): -1.3199881
• Log P: 0.6501352
• 摩尔折射率: 71.4338 cm^3
• 极化性: 26.991938 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.87
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3