1-[4-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 617655
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCN(Cc2c(OCCCCn3cncc3)cccc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCN(CC1)Cc1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C23H34N4O2/c1-23(2,3)22(28)27-15-13-25(14-16-27)18-20-8-4-5-9-21(20)29-17-7-6-11-26-12-10-24-19-26/h4-5,8-10,12,19H,6-7,11,13-18H2,1-3H3
• InChIKey: ZUDHZIVUVWGDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-({2-[4-(imidazol-1-yl)butoxy]phenyl}methyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-{2-[4-(1H-imidazol-1-yl)butoxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6784829
• LogD (pH = 7.4): 3.009275
• Log P: 3.114771
• 摩尔折射率: 116.5381 cm^3
• 极化性: 45.118114 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.65
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9