2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 698230
• 分子式: C14H12F3N3
• 平均质量: 279.2603896
• 单一同位素质量: 279.09833206
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC(C1)c1ccncc1
• Canonical SMILES: FC(c1ccc(nc1)N1CC(C1)c1ccncc1)(F)F
• InChI: InChI=1S/C14H12F3N3/c15-14(16,17)12-1-2-13(19-7-12)20-8-11(9-20)10-3-5-18-6-4-10/h1-7,11H,8-9H2
• InChIKey: RFBQGWXUPYSBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
• 别名: 2-[3-(4-pyridinyl)-1-azetidinyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2453105
• LogD (pH = 7.4): 2.6136868
• Log P: 2.6198132
• 摩尔折射率: 69.8678 cm^3
• 极化性: 25.062735 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.19
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3