(3R,4S)-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 642442
• 分子式: C15H19F4NO
• 平均质量: 305.3110728
• 单一同位素质量: 305.14027711
• SMILES: C(c1cc(c(CN2C[C@H]([C@](CC2)(O)C)C)cc1)F)(F)(F)F
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H19F4NO/c1-10-8-20(6-5-14(10,2)21)9-11-3-4-12(7-13(11)16)15(17,18)19/h3-4,7,10,21H,5-6,8-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: QSHXXFFIWNIUHN-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5943085
• LogD (pH = 7.4): 2.3521633
• Log P: 3.0131528
• 摩尔折射率: 73.5697 cm^3
• 极化性: 27.281137 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.48
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3