3-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 711692
• 分子式: C16H14F4N2
• 平均质量: 310.2893728
• 单一同位素质量: 310.10931134
• SMILES: N1(Cc2c(C(F)(F)F)ccc(c2)F)CC(C1)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C16H14F4N2/c17-14-3-4-15(16(18,19)20)12(6-14)8-22-9-13(10-22)11-2-1-5-21-7-11/h1-7,13H,8-10H2
• InChIKey: MHTXILCNOXOPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 3-{1-[5-fluoro-2-(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): 1.8846734
• LogD (pH = 7.4): 3.1210828
• Log P: 3.2190828
• 摩尔折射率: 76.0417 cm^3
• 极化性: 27.857508 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: 2.51
• LOG S: -1.3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4