4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 748553
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(N2CCOCC2)ncn1
• Canonical SMILES: FC(C1OCCN(C1)c1ncnc(c1)N1CCOCC1)(F)F
• InChI: InChI=1S/C13H17F3N4O2/c14-13(15,16)10-8-20(3-6-22-10)12-7-11(17-9-18-12)19-1-4-21-5-2-19/h7,9-10H,1-6,8H2
• InChIKey: GMMKTLPPAVAWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-(6-morpholin-4-ylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7791719
• LogD (pH = 7.4): 1.932768
• Log P: 2.0326006
• 摩尔折射率: 75.4758 cm^3
• 极化性: 26.825018 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3