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

• ChemBase编号: 743506
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H32N4O3/c1-16-18(13-23(2)22-16)14-24-6-7-25(19(15-24)5-8-26)12-17-9-20(27-3)11-21(10-17)28-4/h9-11,13,19,26H,5-8,12,14-15H2,1-4H3
• InChIKey: DFKNRYCINUIOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(1,3-dimethyl-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): -1.1116803
• LogD (pH = 7.4): 0.61814624
• Log P: 1.1597477
• 摩尔折射率: 122.5126 cm^3
• 极化性: 42.957935 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: 2.12
• LOG S: -1.56
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6