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

• ChemBase编号: 418620
• 分子式: C25H27F3N4O2
• 平均质量: 472.5026896
• 单一同位素质量: 472.20861078
• SMILES: c1(nc2c(cc1CNCc1ccc(C(F)(F)F)cc1)cc1c(c2)OCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O2/c1-2-31-7-9-32(10-8-31)24-19(11-18-12-22-23(34-16-33-22)13-21(18)30-24)15-29-14-17-3-5-20(6-4-17)25(26,27)28/h3-6,11-13,29H,2,7-10,14-16H2,1H3
• InChIKey: UOMDOGVORYYRMV-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}({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[4-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[6-(4-ethyl-1-piperazinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27074236
• LogD (pH = 7.4): 3.1562028
• Log P: 4.8212333
• 摩尔折射率: 125.1213 cm^3
• 极化性: 48.11045 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: 4.45
• LOG S: -4.56
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5