4-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 484781
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1cn(cc1)CCN1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)CCn1cncc1)(O)C
• InChI: InChI=1S/C21H32N4O/c1-21(2,26)8-7-19-3-5-20(6-4-19)17-24-14-11-23(12-15-24)13-16-25-10-9-22-18-25/h3-6,9-10,18,26H,7-8,11-17H2,1-2H3
• InChIKey: XWDHCBWXXVGUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79939616
• LogD (pH = 7.4): 1.3127633
• Log P: 2.3317208
• 摩尔折射率: 107.8202 cm^3
• 极化性: 41.631554 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.94
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8