2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[4-(trifluoromethyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 371932
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(C(F)(F)F)cc1)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c1-20-7-6-19-14(20)11-21(8-9-22)10-12-2-4-13(5-3-12)15(16,17)18/h2-7,22H,8-11H2,1H3
• InChIKey: QEOIVHKPRAEWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[4-(trifluoromethyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl]({[4-(trifluoromethyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl][4-(trifluoromethyl)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88854903
• LogD (pH = 7.4): 1.9410712
• Log P: 2.0052347
• 摩尔折射率: 78.6578 cm^3
• 极化性: 29.069822 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.1
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6