2-[1-(3-methylbutyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 784054
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H34N2O2/c1-4-15-25-21-8-6-5-7-19(21)16-22-12-13-23(11-9-18(2)3)20(17-22)10-14-24/h4-8,18,20,24H,1,9-17H2,2-3H3
• InChIKey: PFWNJULCQSMFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(3-methylbutyl)-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): 0.14483567
• LogD (pH = 7.4): 1.7092808
• Log P: 3.3758836
• 摩尔折射率: 105.5268 cm^3
• 极化性: 41.352592 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: 4.77
• LOG S: -2.03
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9