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

• ChemBase编号: 742282
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C(CN(Cc2cn(nc2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H30N4O/c1-19-12-15(11-18-19)13-20-8-9-21(17(14-20)7-10-22)16-5-3-2-4-6-16/h11-12,16-17,22H,2-10,13-14H2,1H3
• InChIKey: KDTQKJXQHNBTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(1-methyl-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): -1.9126941
• LogD (pH = 7.4): -0.49442446
• Log P: 1.4185176
• 摩尔折射率: 101.3963 cm^3
• 极化性: 35.048744 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: 2.05
• LOG S: -0.83
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5