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

• ChemBase编号: 491889
• 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(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-22-23-17(3)21(24-22)16-25-11-12-26(19(15-25)10-13-27)14-18-6-8-20(9-7-18)28-5-2/h6-9,19,27H,4-5,10-16H2,1-3H3,(H,23,24)
• InChIKey: LZKIVVARCNDLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-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): -1.4501796
• LogD (pH = 7.4): 1.1443683
• Log P: 1.8714986
• 摩尔折射率: 113.7945 cm^3
• 极化性: 44.139626 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: -2.63
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6