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

• ChemBase编号: 438855
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(nc2c(cc1CNCCc1cc(F)ccc1)cc1c(c2)OCO1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNCCc1cccc(c1)F
• InChI: InChI=1S/C25H29FN4O2/c1-2-29-8-10-30(11-9-29)25-20(16-27-7-6-18-4-3-5-21(26)12-18)13-19-14-23-24(32-17-31-23)15-22(19)28-25/h3-5,12-15,27H,2,6-11,16-17H2,1H3
• InChIKey: BQFAICBXLWVBAT-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}[2-(3-fluorophenyl)ethyl]amine
• IUPAC传统名: {[6-(4-ethylpiperazin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}[2-(3-fluorophenyl)ethyl]amine
• 别名: N-{[6-(4-ethyl-1-piperazinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(3-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0659959
• LogD (pH = 7.4): 1.966122
• Log P: 4.3747478
• 摩尔折射率: 124.119 cm^3
• 极化性: 48.597984 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: 4.65
• LOG S: -3.97
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 6