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

• ChemBase编号: 527894
• 分子式: C21H38N4O
• 平均质量: 362.55262
• 单一同位素质量: 362.30456186
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H38N4O/c1-21(2,3)16-25-11-10-24(15-19(25)9-12-26)14-18-13-22-23-20(18)17-7-5-4-6-8-17/h13,17,19,26H,4-12,14-16H2,1-3H3,(H,22,23)
• InChIKey: HCGCQXZTICBRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23730467
• LogD (pH = 7.4): 1.890832
• Log P: 3.3627474
• 摩尔折射率: 109.1021 cm^3
• 极化性: 42.421486 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: 4.38
• LOG S: -2.19
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7