4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline

• ChemBase编号: 399854
• 分子式: C18H14F3N3
• 平均质量: 329.3190696
• 单一同位素质量: 329.11398212
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)CC(C1)c1ccncc1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CC(C1)c1ccncc1)(F)F
• InChI: InChI=1S/C18H14F3N3/c19-18(20,21)15-3-1-2-14-16(6-9-23-17(14)15)24-10-13(11-24)12-4-7-22-8-5-12/h1-9,13H,10-11H2
• InChIKey: GWBMKXITJXPCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline
• 别名: 4-[3-(4-pyridinyl)-1-azetidinyl]-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.269311
• LogD (pH = 7.4): 3.334807
• Log P: 3.4006827
• 摩尔折射率: 85.6325 cm^3
• 极化性: 32.42247 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: 2.69
• LOG S: -2.6
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3