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

• ChemBase编号: 576381
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: n1(ncc(c1)CN1CC(N(CC2CCCCC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H36N4O/c1-17(2)24-15-19(12-21-24)13-22-9-10-23(20(16-22)8-11-25)14-18-6-4-3-5-7-18/h12,15,17-18,20,25H,3-11,13-14,16H2,1-2H3
• InChIKey: ZBUIFASUCHVPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81988406
• LogD (pH = 7.4): 0.6066459
• Log P: 2.5069132
• 摩尔折射率: 115.2945 cm^3
• 极化性: 40.577705 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: 3.6
• LOG S: -2.37
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6