4-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 677186
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c([nH]cc1)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O/c1-17(2,21)9-8-14-4-6-15(7-5-14)12-20(3)13-16-18-10-11-19-16/h4-7,10-11,21H,8-9,12-13H2,1-3H3,(H,18,19)
• InChIKey: IUOBOYRDALEUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 12.617731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94788015
• LogD (pH = 7.4): 2.1281428
• Log P: 2.256844
• 摩尔折射率: 86.724 cm^3
• 极化性: 33.54371 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.06
• LOG S: -2.05
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7