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

• ChemBase编号: 360904
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1c(cnc1C)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-13-22-10-16(23(13)2)11-24-6-7-25-17(12-24)9-14-4-3-5-15(8-14)18(19,20)21/h3-5,8,10,17H,6-7,9,11-12H2,1-2H3
• InChIKey: LNDUNRPTQVKSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1734992
• LogD (pH = 7.4): 2.6161652
• Log P: 2.7951639
• 摩尔折射率: 90.8564 cm^3
• 极化性: 33.752655 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4