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

• ChemBase编号: 376436
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(C)cccc2)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O/c1-19-4-2-3-5-21(19)17-28-12-11-27(18-24(28)10-13-30)15-20-14-26-29(16-20)23-8-6-22(25)7-9-23/h2-9,14,16,24,30H,10-13,15,17-18H2,1H3
• InChIKey: NOCNTCCVEKQEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8231143
• LogD (pH = 7.4): 2.5823376
• Log P: 3.6578019
• 摩尔折射率: 119.7106 cm^3
• 极化性: 46.08809 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.31
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7