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

• ChemBase编号: 475163
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H32N4O/c1-15-16(12-20(2)19-15)13-21-9-10-22(18(14-21)8-11-23)17-6-4-3-5-7-17/h12,17-18,23H,3-11,13-14H2,1-2H3
• InChIKey: FLFOMOUVQDLSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7817774
• LogD (pH = 7.4): -0.36283678
• Log P: 1.5498878
• 摩尔折射率: 105.9878 cm^3
• 极化性: 36.810627 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.75
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5