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

• ChemBase编号: 835273
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCN(C(=O)OC)CC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4/c1-29-23(28)27-8-6-26(7-9-27)13-17-10-16-11-20-21(31-14-30-20)12-19(16)25-22(17)15-2-4-18(24)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: GFQIHELQWGABAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperazine-1-carboxylate
• 别名: methyl 4-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0686257
• LogD (pH = 7.4): 3.4231124
• Log P: 3.5646133
• 摩尔折射率: 111.2144 cm^3
• 极化性: 45.579903 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.9
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4