(3R,4R)-4-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 822104
• 分子式: C15H19F4NO2
• 平均质量: 321.3104728
• 单一同位素质量: 321.13519173
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C[C@H]([C@@](CC1)(O)CC)O)F
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H19F4NO2/c1-2-14(22)5-6-20(9-13(14)21)8-10-3-4-12(16)11(7-10)15(17,18)19/h3-4,7,13,21-22H,2,5-6,8-9H2,1H3/t13-,14-/m1/s1
• InChIKey: GNYKKICNCGRSDN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[4-fluoro-3-(trifluoromethyl)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1203167
• LogD (pH = 7.4): 2.283204
• Log P: 2.366057
• 摩尔折射率: 74.7744 cm^3
• 极化性: 27.985321 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.32
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4