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

• ChemBase编号: 385771
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O/c25-22-8-4-7-20(15-22)24-21(16-26-27-24)17-28-12-13-29(23(18-28)10-14-30)11-9-19-5-2-1-3-6-19/h1-8,15-16,23,30H,9-14,17-18H2,(H,26,27)
• InChIKey: HPVYDAIYVOGLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6688789
• LogD (pH = 7.4): 2.3799047
• Log P: 3.6844828
• 摩尔折射率: 119.5143 cm^3
• 极化性: 46.781647 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.02
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8