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

• ChemBase编号: 615435
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(C(C1)CCO)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H32N2O2/c1-3-16-28-24-7-5-4-6-22(24)18-25-13-14-26(23(19-25)12-15-27)17-21-10-8-20(2)9-11-21/h3-11,23,27H,1,12-19H2,2H3
• InChIKey: SGDWDRLXGWBWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(4-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): 1.2881024
• LogD (pH = 7.4): 3.0605724
• Log P: 4.00286
• 摩尔折射率: 116.7584 cm^3
• 极化性: 45.359905 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: 4.97
• LOG S: -2.64
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9