N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-8-(trifluoromethyl)quinolin-4-amine

• ChemBase编号: 700311
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(C(F)(F)F)c2c(c(NCc3c(N4CCOCC4)nccc3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2NCc1cccnc1N1CCOCC1)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)16-5-1-4-15-17(6-8-24-18(15)16)26-13-14-3-2-7-25-19(14)27-9-11-28-12-10-27/h1-8H,9-13H2,(H,24,26)
• InChIKey: ZZNQWYLFFACNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-8-(trifluoromethyl)quinolin-4-amine
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-8-(trifluoromethyl)quinolin-4-amine
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-8-(trifluoromethyl)quinolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8165209
• LogD (pH = 7.4): 3.3751998
• Log P: 3.4723287
• 摩尔折射率: 102.4191 cm^3
• 极化性: 38.046345 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.27
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4