4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 562507
• 分子式: C16H14F4N2
• 平均质量: 310.2893728
• 单一同位素质量: 310.10931134
• SMILES: c1(C(F)(F)F)c(cc(CN2CC(C2)c2ccncc2)cc1)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H14F4N2/c17-15-7-11(1-2-14(15)16(18,19)20)8-22-9-13(10-22)12-3-5-21-6-4-12/h1-7,13H,8-10H2
• InChIKey: SWUNKSGCZUSDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 4-{1-[3-fluoro-4-(trifluoromethyl)benzyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3464481
• LogD (pH = 7.4): 2.951771
• Log P: 3.2190828
• 摩尔折射率: 76.0417 cm^3
• 极化性: 27.855991 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: 2.42
• LOG S: -1.22
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4