[2-(cyclohex-1-en-1-yl)ethyl]({[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase编号: 351940
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)cc1c(c2)OCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNCCC1=CCCCC1
• InChI: InChI=1S/C25H34N4O2/c1-2-28-10-12-29(13-11-28)25-21(17-26-9-8-19-6-4-3-5-7-19)14-20-15-23-24(31-18-30-23)16-22(20)27-25/h6,14-16,26H,2-5,7-13,17-18H2,1H3
• InChIKey: SWKAJVAKZUDORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl]({[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl]({[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: 2-(1-cyclohexen-1-yl)-N-{[6-(4-ethyl-1-piperazinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1623799
• LogD (pH = 7.4): 1.8189512
• Log P: 4.2942305
• 摩尔折射率: 125.808 cm^3
• 极化性: 49.538612 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.11
• LOG S: -3.96
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6