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

• ChemBase编号: 598774
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H32N4O/c27-15-10-22-18-24(13-14-25(22)20-7-2-1-3-8-20)17-19-6-4-9-21(16-19)26-12-5-11-23-26/h4-6,9,11-12,16,20,22,27H,1-3,7-8,10,13-15,17-18H2
• InChIKey: ZBBXIHXFRDFKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)benzyl]-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): -0.30223617
• LogD (pH = 7.4): 1.0088403
• Log P: 3.076476
• 摩尔折射率: 110.8546 cm^3
• 极化性: 43.585518 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -2.28
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6