4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 455835
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H22FN3O/c1-13-19-10-16(20(13)2)11-21-6-7-22-17(12-21)9-14-4-3-5-15(18)8-14/h3-5,8,10,17H,6-7,9,11-12H2,1-2H3
• InChIKey: UIJMFRQVOZDZEG-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-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48824635
• LogD (pH = 7.4): 1.8867137
• Log P: 2.0600173
• 摩尔折射率: 85.0991 cm^3
• 极化性: 32.37717 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.87
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4