2-[1-(cyclohexylmethyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 433194
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C20H36N4O/c1-3-24-17(2)19(13-21-24)15-22-10-11-23(20(16-22)9-12-25)14-18-7-5-4-6-8-18/h13,18,20,25H,3-12,14-16H2,1-2H3
• InChIKey: RUPPHAWLJWGPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(1-ethyl-5-methyl-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): -1.0424885
• LogD (pH = 7.4): 0.37416512
• Log P: 2.2898996
• 摩尔折射率: 116.0254 cm^3
• 极化性: 40.498158 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: 3.51
• LOG S: -2.26
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6