4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 854247
• 分子式: C13H20F3N3O
• 平均质量: 291.3126096
• 单一同位素质量: 291.15584694
• SMILES: n1(c(CN2CC(C(F)(F)F)OCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C13H20F3N3O/c1-10(2)6-19-9-17-5-11(19)7-18-3-4-20-12(8-18)13(14,15)16/h5,9-10,12H,3-4,6-8H2,1-2H3
• InChIKey: NAEVDTWLVJYRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4480121
• LogD (pH = 7.4): 1.9461324
• Log P: 1.9805158
• 摩尔折射率: 70.2687 cm^3
• 极化性: 26.284786 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.27
• LOG S: -1.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5