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

• ChemBase编号: 652930
• 分子式: C18H18F4N2
• 平均质量: 338.3425328
• 单一同位素质量: 338.14061147
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1cc(ccc1CN1CCCCC1c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C18H18F4N2/c19-15-11-14(18(20,21)22)8-7-13(15)12-24-10-4-2-6-17(24)16-5-1-3-9-23-16/h1,3,5,7-9,11,17H,2,4,6,10,12H2
• InChIKey: OQAHQMZNJIGUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3800833
• LogD (pH = 7.4): 4.5099993
• Log P: 4.585788
• 摩尔折射率: 84.6116 cm^3
• 极化性: 31.564135 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 3.16
• LOG S: -2.06
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4