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

• ChemBase编号: 341435
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H30N4O/c1-20-6-8-21(9-7-20)18-27-14-13-26(19-24(27)10-15-29)17-22-4-2-5-23(16-22)28-12-3-11-25-28/h2-9,11-12,16,24,29H,10,13-15,17-19H2,1H3
• InChIKey: SPVFETZQFJTFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[3-(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): 0.61452335
• LogD (pH = 7.4): 2.3616464
• Log P: 3.5151
• 摩尔折射率: 119.4942 cm^3
• 极化性: 46.485725 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: 4.33
• LOG S: -2.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7