1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 347083
• 分子式: C18H18F4N2O
• 平均质量: 354.3419328
• 单一同位素质量: 354.13552609
• SMILES: C(c1cc(c(CN2CCC(c3cnccc3)(CC2)O)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCC(CC1)(O)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C18H18F4N2O/c19-16-10-14(18(20,21)22)4-3-13(16)12-24-8-5-17(25,6-9-24)15-2-1-7-23-11-15/h1-4,7,10-11,25H,5-6,8-9,12H2
• InChIKey: QZBIFPVCLUXNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7695176
• LogD (pH = 7.4): 2.3847287
• Log P: 2.683822
• 摩尔折射率: 86.8604 cm^3
• 极化性: 32.248367 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.21
• LOG S: -1.81
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4