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

• ChemBase编号: 746122
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(CC1)Cc1ccc(n2nccc2)cc1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H32N4O/c27-16-11-22-18-24(14-15-25(22)20-5-2-1-3-6-20)17-19-7-9-21(10-8-19)26-13-4-12-23-26/h4,7-10,12-13,20,22,27H,1-3,5-6,11,14-18H2
• InChIKey: MBGBGOKXEXYXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[4-(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): -0.30763307
• LogD (pH = 7.4): 0.98817694
• Log P: 3.076476
• 摩尔折射率: 110.8546 cm^3
• 极化性: 43.585247 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: -2.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6