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

• ChemBase编号: 831002
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C20H32N2O2/c1-4-13-24-20-8-6-5-7-18(20)15-21-10-11-22(14-17(2)3)19(16-21)9-12-23/h4-8,17,19,23H,1,9-16H2,2-3H3
• InChIKey: ITDTVNOGAXKMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{4-[2-(allyloxy)benzyl]-1-isobutyl-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): -0.20561087
• LogD (pH = 7.4): 1.3753743
• Log P: 3.0092688
• 摩尔折射率: 100.8488 cm^3
• 极化性: 39.507183 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: 4.24
• LOG S: -1.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8