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

• ChemBase编号: 712225
• 分子式: C16H21F4NO
• 平均质量: 319.3376528
• 单一同位素质量: 319.15592718
• SMILES: C(c1cc(c(CN2CC(C(O)(C)C)CCC2)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCCC(C1)C(O)(C)C)C(F)(F)F
• InChI: InChI=1S/C16H21F4NO/c1-15(2,22)13-4-3-7-21(10-13)9-11-5-6-12(8-14(11)17)16(18,19)20/h5-6,8,13,22H,3-4,7,9-10H2,1-2H3
• InChIKey: BUTXOXVVIDDAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75770897
• LogD (pH = 7.4): 2.5306447
• Log P: 3.4525619
• 摩尔折射率: 78.2913 cm^3
• 极化性: 29.093388 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.83
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4