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

• ChemBase编号: 792059
• 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)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C24H32N2O2/c1-2-18-28-24-11-7-6-10-22(24)19-25-15-16-26(23(20-25)13-17-27)14-12-21-8-4-3-5-9-21/h2-11,23,27H,1,12-20H2
• InChIKey: HSJMYZPDTFLVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(2-phenylethyl)-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): 0.8714671
• LogD (pH = 7.4): 2.6164095
• Log P: 3.7780998
• 摩尔折射率: 116.4722 cm^3
• 极化性: 45.36308 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -2.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10