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

• ChemBase编号: 525655
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H38N4O/c27-14-11-21-17-25(12-13-26(21)20-9-5-2-6-10-20)16-19-15-23-24-22(19)18-7-3-1-4-8-18/h15,18,20-21,27H,1-14,16-17H2,(H,23,24)
• InChIKey: YQRAITKRJXUQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20810795
• LogD (pH = 7.4): 1.6268715
• Log P: 3.5397139
• 摩尔折射率: 111.974 cm^3
• 极化性: 43.532806 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -2.9
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6