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

• ChemBase编号: 414810
• 分子式: C17H23F4NO2
• 平均质量: 349.3636328
• 单一同位素质量: 349.16649186
• SMILES: C(c1cc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cc(c1)F)(F)(F)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F4NO2/c1-12-10-22(5-3-16(12,23)4-6-24-2)11-13-7-14(17(19,20)21)9-15(18)8-13/h7-9,12,23H,3-6,10-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: LCJHSJCVBLNWDP-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89039135
• LogD (pH = 7.4): 2.4242887
• Log P: 2.6693292
• 摩尔折射率: 84.73 cm^3
• 极化性: 31.669613 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.34
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6