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

• ChemBase编号: 329769
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H34N4O/c28-15-10-23-19-25(13-14-26(23)18-20-6-2-1-3-7-20)17-21-8-4-9-22(16-21)27-12-5-11-24-27/h4-5,8-9,11-12,16,20,23,28H,1-3,6-7,10,13-15,17-19H2
• InChIKey: XZGVDNCBTMOLRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017578065
• LogD (pH = 7.4): 1.3416941
• Log P: 3.3914888
• 摩尔折射率: 115.5854 cm^3
• 极化性: 45.43112 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -2.47
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7