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

• ChemBase编号: 361337
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1nccn1CC
• InChI: InChI=1S/C21H32N4O3/c1-4-24-7-6-22-21(24)16-23-8-9-25(18(15-23)5-10-26)14-17-11-19(27-2)13-20(12-17)28-3/h6-7,11-13,18,26H,4-5,8-10,14-16H2,1-3H3
• InChIKey: JBZZGPLDHDIDBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1203215
• LogD (pH = 7.4): 0.8272673
• Log P: 1.135698
• 摩尔折射率: 110.9448 cm^3
• 极化性: 43.04521 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.41
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6