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

• ChemBase编号: 527680
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-22-12-17(11-21-22)13-23-5-6-24(18(15-23)4-7-25)14-16-8-19(26-2)10-20(9-16)27-3/h8-12,18,25H,4-7,13-15H2,1-3H3
• InChIKey: WJJORQKUOJKYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(1-methyl-1H-pyrazol-4-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): -1.1425014
• LogD (pH = 7.4): 0.5598555
• Log P: 1.0283777
• 摩尔折射率: 117.9211 cm^3
• 极化性: 41.197273 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.1
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6