2-[1-(cyclohexylmethyl)-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 734876
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: n1[nH]c(cc1CN1CC(N(CC2CCCCC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H36N4O/c1-16(2)20-12-18(21-22-20)14-23-9-10-24(19(15-23)8-11-25)13-17-6-4-3-5-7-17/h12,16-17,19,25H,3-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: AZHDJHDLWIAHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.176846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51191086
• LogD (pH = 7.4): 0.97592366
• Log P: 2.7783825
• 摩尔折射率: 104.5342 cm^3
• 极化性: 40.579742 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: 3.94
• LOG S: -2.5
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6