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

• ChemBase编号: 671427
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1nccn1CC
• InChI: InChI=1S/C21H32N4O2/c1-4-24-9-8-22-21(24)16-23-10-11-25(19(15-23)7-12-26)14-18-5-6-20(27-3)17(2)13-18/h5-6,8-9,13,19,26H,4,7,10-12,14-16H2,1-3H3
• InChIKey: MTQUYCDHUNJQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88190633
• LogD (pH = 7.4): 1.227423
• Log P: 1.8067906
• 摩尔折射率: 109.5228 cm^3
• 极化性: 42.294064 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6