4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 775809
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: c1(nc(N2CC(C(F)(F)F)OCC2)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCOC(C1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)11-9-21(3-6-24-11)12-8-18-7-10(19-12)13(22)20-1-4-23-5-2-20/h7-8,11H,1-6,9H2
• InChIKey: COWZXMDEFNOUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5021067
• LogD (pH = 7.4): 0.5021075
• Log P: 0.5021075
• 摩尔折射率: 78.2554 cm^3
• 极化性: 28.632803 Å^3
• 极化表面积: 67.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.57
• 极化表面积: 67.79 Å^2