2-[1-(cyclohexylmethyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 586391
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C24H36N4O/c1-26-17-22(24(25-26)21-10-6-3-7-11-21)18-27-13-14-28(23(19-27)12-15-29)16-20-8-4-2-5-9-20/h3,6-7,10-11,17,20,23,29H,2,4-5,8-9,12-16,18-19H2,1H3
• InChIKey: GMFKIZKAQGBFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(1-methyl-3-phenyl-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): 0.38991073
• LogD (pH = 7.4): 1.7066165
• Log P: 3.7666059
• 摩尔折射率: 130.8913 cm^3
• 极化性: 47.893517 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: 4.56
• LOG S: -3.37
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7