2-{1-[(2-methylphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 495478
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(OCC=C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C24H32N2O2/c1-3-16-28-24-11-7-6-10-22(24)17-25-13-14-26(23(19-25)12-15-27)18-21-9-5-4-8-20(21)2/h3-11,23,27H,1,12-19H2,2H3
• InChIKey: UGHUCHALUPHRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(2-methylbenzyl)-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): 1.1163284
• LogD (pH = 7.4): 2.8658583
• Log P: 4.00286
• 摩尔折射率: 116.7584 cm^3
• 极化性: 45.360172 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -2.27
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9