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

• ChemBase编号: 313257
• 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)c1ccc(cc1)F)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O/c1-18-4-2-3-5-20(18)16-29-12-11-28(17-23(29)10-13-30)15-21-14-26-27-24(21)19-6-8-22(25)9-7-19/h2-9,14,23,30H,10-13,15-17H2,1H3,(H,26,27)
• InChIKey: UWWONWUWIUKLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9080731
• LogD (pH = 7.4): 2.6246371
• Log P: 3.909243
• 摩尔折射率: 119.8005 cm^3
• 极化性: 46.775543 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.31
• LOG S: -2.79
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7