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

• ChemBase编号: 349418
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H36N4O/c1-16(2)13-24-10-9-23(15-19(24)8-11-25)14-18-12-21-22-20(18)17-6-4-3-5-7-17/h12,16-17,19,25H,3-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: NZDYMXSHWJOHML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21542728
• LogD (pH = 7.4): 1.3800628
• Log P: 2.9847465
• 摩尔折射率: 104.704 cm^3
• 极化性: 40.577763 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: 3.98
• LOG S: -2.16
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6