2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 646609
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-5-22-23-17(3)20(24-22)15-25-9-10-26(19(14-25)8-11-27)13-18-6-7-21(28-4)16(2)12-18/h6-7,12,19,27H,5,8-11,13-15H2,1-4H3,(H,23,24)
• InChIKey: BQJGSMKTNGAARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4485445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3843817
• LogD (pH = 7.4): 1.2363251
• Log P: 2.028112
• 摩尔折射率: 114.0871 cm^3
• 极化性: 44.062855 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.69
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6