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

• ChemBase编号: 494522
• 分子式: C26H28FN3O5
• 平均质量: 481.5160232
• 单一同位素质量: 481.20129923
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC1CCN(C(=O)OCC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2cc3OCOc3cc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H28FN3O5/c1-2-33-26(32)29-8-6-21(7-9-29)28-14-19-11-18-12-23-24(35-16-34-23)13-22(18)30(25(19)31)15-17-4-3-5-20(27)10-17/h3-5,10-13,21,28H,2,6-9,14-16H2,1H3
• InChIKey: QZQOGZZUHMWEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({5-[(3-fluorophenyl)methyl]-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({5-[(3-fluorophenyl)methyl]-6-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(3-fluorobenzyl)-6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4505891
• LogD (pH = 7.4): 0.9611958
• Log P: 2.6218944
• 摩尔折射率: 127.6494 cm^3
• 极化性: 49.026123 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.03
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5