2-(1-cyclohexyl-4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 523364
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C24H36N4O/c1-19-15-20(2)23(24(16-19)28-11-6-10-25-28)18-26-12-13-27(22(17-26)9-14-29)21-7-4-3-5-8-21/h6,10-11,15-16,21-22,29H,3-5,7-9,12-14,17-18H2,1-2H3
• InChIKey: IOVANKWRMWOKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69577914
• LogD (pH = 7.4): 1.9239742
• Log P: 4.1033187
• 摩尔折射率: 120.937 cm^3
• 极化性: 47.118637 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.27
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6