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

• ChemBase编号: 365043
• 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(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-22-23-17(3)20(24-22)16-25-11-12-26(19(15-25)10-13-27)14-18-8-6-7-9-21(18)28-5-2/h6-9,19,27H,4-5,10-16H2,1-3H3,(H,23,24)
• InChIKey: SLDHKSVEPHPATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-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): -1.2548865
• LogD (pH = 7.4): 1.2818072
• Log P: 1.8714986
• 摩尔折射率: 113.7945 cm^3
• 极化性: 44.13987 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.0
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6