2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 599484
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: N1(C(CN(Cc2nc([nH]c2)CCCC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C20H36N4O/c1-2-3-9-20-21-14-17(22-20)15-23-11-12-24(19(16-23)10-13-25)18-7-5-4-6-8-18/h14,18-19,25H,2-13,15-16H2,1H3,(H,21,22)
• InChIKey: VFTCLDBABJLQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-cyclohexylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-cyclohexyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.285663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.49323
• LogD (pH = 7.4): 0.7368471
• Log P: 2.6663973
• 摩尔折射率: 103.1951 cm^3
• 极化性: 40.58789 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 3.62
• LOG S: -2.62
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6