4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 573505
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: N1(c2c3c(ncc2)cccc3)CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1ccnc2c1cccc2)(F)F
• InChI: InChI=1S/C14H13F3N2O/c15-14(16,17)13-9-19(7-8-20-13)12-5-6-18-11-4-2-1-3-10(11)12/h1-6,13H,7-9H2
• InChIKey: NQOQJHMKSYCFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 4-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 4-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7212714
• LogD (pH = 7.4): 2.409517
• Log P: 3.0353072
• 摩尔折射率: 68.6027 cm^3
• 极化性: 26.423504 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.49
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2