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

• ChemBase编号: 315245
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C20H36N4O/c1-3-10-23-15-18(17(2)21-23)14-22-11-12-24(20(16-22)9-13-25)19-7-5-4-6-8-19/h15,19-20,25H,3-14,16H2,1-2H3
• InChIKey: FIDWVZVRZUXDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.901574
• LogD (pH = 7.4): 0.51882285
• Log P: 2.429218
• 摩尔折射率: 115.2604 cm^3
• 极化性: 40.496666 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.51
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5