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

• ChemBase编号: 385728
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H30N4O3/c1-15-8-17(22-21-15)13-23-5-6-24(18(14-23)4-7-25)12-16-9-19(26-2)11-20(10-16)27-3/h8-11,18,25H,4-7,12-14H2,1-3H3,(H,21,22)
• InChIKey: ZLMHVUSAWIFCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0623363
• LogD (pH = 7.4): 0.58660555
• Log P: 0.9560728
• 摩尔折射率: 107.1741 cm^3
• 极化性: 41.198456 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 2.15
• LOG S: -0.94
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 6