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

• ChemBase编号: 339980
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(nc2c(cc1CNCc1cc(F)ccc1)cc1c(c2)OCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNCc1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O2/c1-2-28-6-8-29(9-7-28)24-19(15-26-14-17-4-3-5-20(25)10-17)11-18-12-22-23(31-16-30-22)13-21(18)27-24/h3-5,10-13,26H,2,6-9,14-16H2,1H3
• InChIKey: PMMREDJLJBDQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91804403
• LogD (pH = 7.4): 2.5357633
• Log P: 4.0860868
• 摩尔折射率: 119.364 cm^3
• 极化性: 46.829693 Å^3
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.43
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5