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

• ChemBase编号: 502649
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H27FN4O/c24-23-5-2-1-4-20(23)17-27-14-13-26(18-22(27)10-15-29)16-19-6-8-21(9-7-19)28-12-3-11-25-28/h1-9,11-12,22,29H,10,13-18H2
• InChIKey: YCXIXIQILLOCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58386546
• LogD (pH = 7.4): 2.3562443
• Log P: 3.1443806
• 摩尔折射率: 114.6694 cm^3
• 极化性: 44.321922 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: 3.97
• LOG S: -2.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7