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

• ChemBase编号: 417630
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C24H36N4O/c1-19-7-9-20(10-8-19)16-28-13-12-27(18-23(28)11-14-29)17-22-15-25-26-24(22)21-5-3-2-4-6-21/h7-10,15,21,23,29H,2-6,11-14,16-18H2,1H3,(H,25,26)
• InChIKey: PVILFEQZHVSSPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2903649
• LogD (pH = 7.4): 3.0642974
• Log P: 3.9783378
• 摩尔折射率: 120.6136 cm^3
• 极化性: 46.421993 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: 4.71
• LOG S: -3.33
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7