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

• ChemBase编号: 374981
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ccnc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-6-5-21-16(22)12-23-7-8-24-15(11-23)10-13-3-2-4-14(9-13)17(18,19)20/h2-6,9,15H,7-8,10-12H2,1H3
• InChIKey: BPYQKZKWFVURES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(1-methyl-1H-imidazol-2-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): 2.121228
• LogD (pH = 7.4): 2.7997055
• Log P: 2.8252645
• 摩尔折射率: 85.8652 cm^3
• 极化性: 32.003555 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: 2.7
• LOG S: -3.91
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4