2-(1-cyclohexyl-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 580524
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CC2)C2CCCCC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H36N4O/c1-19-15-20(2)28(25-19)23-10-6-7-21(16-23)17-26-12-13-27(24(18-26)11-14-29)22-8-4-3-5-9-22/h6-7,10,15-16,22,24,29H,3-5,8-9,11-14,17-18H2,1-2H3
• InChIKey: MIYIKWBDBCZGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[3-(3,5-dimethyl-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): 0.026941016
• LogD (pH = 7.4): 1.3376034
• Log P: 3.4074075
• 摩尔折射率: 120.5958 cm^3
• 极化性: 47.113472 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: 4.53
• LOG S: -3.82
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6