4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 436145
• 分子式: C20H26F3N3O
• 平均质量: 381.4351496
• 单一同位素质量: 381.20279713
• SMILES: n1(c(CN2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H26F3N3O/c1-15(2)11-26-14-24-10-18(26)12-25-6-7-27-19(13-25)9-16-4-3-5-17(8-16)20(21,22)23/h3-5,8,10,14-15,19H,6-7,9,11-13H2,1-2H3
• InChIKey: IARMUTYQLJCYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.42

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8569784
• LogD (pH = 7.4): 3.8501074
• Log P: 3.9164023
• 摩尔折射率: 100.1599 cm^3
• 极化性: 37.476173 Å^3
• 极化表面积: 30.29 Å^2