1-{[2-(4-ethenylphenoxy)phenyl]methyl}-4-methylpiperazine

• ChemBase编号: 351439
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c1(c(Oc2ccc(C=C)cc2)cccc1)CN1CCN(CC1)C
• Canonical SMILES: C=Cc1ccc(cc1)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C20H24N2O/c1-3-17-8-10-19(11-9-17)23-20-7-5-4-6-18(20)16-22-14-12-21(2)13-15-22/h3-11H,1,12-16H2,2H3
• InChIKey: NCLQRZOEUMZWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-ethenylphenoxy)phenyl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[2-(4-ethenylphenoxy)phenyl]methyl}-4-methylpiperazine
• 别名: 1-methyl-4-[2-(4-vinylphenoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4239256
• LogD (pH = 7.4): 3.19695
• Log P: 3.9987514
• 摩尔折射率: 96.5779 cm^3
• 极化性: 37.613213 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.35
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5