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

• ChemBase编号: 415134
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1(ncc(c1)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c1-31-24-12-20(13-25(14-24)32-2)17-28-10-9-27(19-23(28)8-11-30)16-21-15-26-29(18-21)22-6-4-3-5-7-22/h3-7,12-15,18,23,30H,8-11,16-17,19H2,1-2H3
• InChIKey: ACISBRXQWDUEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(1-phenyl-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): 0.5211926
• LogD (pH = 7.4): 2.221776
• Log P: 2.686336
• 摩尔折射率: 127.3794 cm^3
• 极化性: 49.71275 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: 3.84
• LOG S: -2.75
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7