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

• ChemBase编号: 795236
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-2-31-24-10-8-20(9-11-24)17-29-14-13-28(19-23(29)12-15-30)18-22-16-26-27-25(22)21-6-4-3-5-7-21/h3-11,16,23,30H,2,12-15,17-19H2,1H3,(H,26,27)
• InChIKey: VZJSDKBTQGQFNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7217648
• LogD (pH = 7.4): 2.4935977
• Log P: 3.4522564
• 摩尔折射率: 125.7547 cm^3
• 极化性: 49.75323 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -2.74
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7