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

• ChemBase编号: 765661
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccccc1OCC=C
• InChI: InChI=1S/C25H34N2O3/c1-3-17-30-25-8-6-5-7-22(25)19-26-14-15-27(23(20-26)13-16-28)18-21-9-11-24(12-10-21)29-4-2/h3,5-12,23,28H,1,4,13-20H2,2H3
• InChIKey: XNWYPHCGKYKLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2002074
• LogD (pH = 7.4): 2.9670296
• Log P: 3.6885753
• 摩尔折射率: 122.929 cm^3
• 极化性: 47.93254 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -2.55
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9