(3R,4R)-4-amino-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 572676
• 分子式: C13H16F4N2O
• 平均质量: 292.2725528
• 单一同位素质量: 292.11987602
• SMILES: C(c1cc(CN2C[C@H]([C@@H](CC2)N)O)c(cc1)F)(F)(F)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C13H16F4N2O/c14-10-2-1-9(13(15,16)17)5-8(10)6-19-4-3-11(18)12(20)7-19/h1-2,5,11-12,20H,3-4,6-7,18H2/t11-,12-/m1/s1
• InChIKey: PYOITKMNJPNHFL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[2-fluoro-5-(trifluoromethyl)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8264409
• LogD (pH = 7.4): -0.8644327
• Log P: 1.4560761
• 摩尔折射率: 67.2697 cm^3
• 极化性: 25.190094 Å^3
• 极化表面积: 49.49 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: 1.19
• LOG S: -1.34
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 3