2-[1-(cyclohexylmethyl)-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 465230
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C20H36N4O/c1-3-20-21-16(2)19(22-20)15-23-10-11-24(18(14-23)9-12-25)13-17-7-5-4-6-8-17/h17-18,25H,3-15H2,1-2H3,(H,21,22)
• InChIKey: OXQVEPRNOJEWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.448548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3121822
• LogD (pH = 7.4): 0.04303439
• Log P: 2.0621722
• 摩尔折射率: 103.7151 cm^3
• 极化性: 40.511044 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -2.52
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6