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

• ChemBase编号: 423442
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C(C1)CCO)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C23H36N4O2/c1-3-5-6-23-24-15-20(25-23)17-26-12-13-27(21(18-26)11-14-28)16-19-7-9-22(10-8-19)29-4-2/h7-10,15,21,28H,3-6,11-14,16-18H2,1-2H3,(H,24,25)
• InChIKey: RRMDDVYJKGTLNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27444854
• LogD (pH = 7.4): 2.1936595
• Log P: 2.7907364
• 摩尔折射率: 118.0053 cm^3
• 极化性: 46.059753 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.91
• LOG S: -2.86
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7