3-Quinolinecarboxylicacid, 6-fluoro-1-(4-fluoro-2-methylphenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)- | 164662-40-2
3-Quinolinecarboxylicacid, 6-fluoro-1-(4-fluoro-2-methylphenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
164662-40-2
C21H19N3O3F2
399.39066
名称和标识符
InChIKey |
NFNPWHFEELPBON-UHFFFAOYSA-N |
Inchi |
InChI=1S/C21H19F2N3O3/c1-12-8-13(22)2-3-17(12)26-11-15(21(28)29)20(27)14-9-16(23)19(10-18(14)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29) |
SMILES |
FC1=C(N2CCNCC2)C=C2C(C(=O)C(C(O)=O)=CN2C2C=CC(F)=CC=2C)=C1 |
别名信息
- 英文别名 -
- 3-Quinolinecarboxylicacid, 6-fluoro-1-(4-fluoro-2-methylphenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
- 6-fluoro-1-(4-fluoro-2-methylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
- 164662-40-2
- DTXSID90167792
- 6-Fluoro-1-(4-fluoro-2-methylphenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
- CHEMBL418984
- 3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluoro-2-methylphenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
- 6-fluoro-1-(4-fluoro-2-methyl-phenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
物化性质
实验特性
计算特性
精确分子量 |
399.13957 |
氢键供体数量 |
2 |
氢键受体数量 |
8 |
可旋转化学键数量 |
3 |
同位素质量 |
399.13944780g/mol |
重原子数量 |
29 |
复杂度 |
682 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
0.6 |
拓扑分子极性表面积 |
72.9Ų |
3-Quinolinecarboxylicacid, 6-fluoro-1-(4-fluoro-2-methylphenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-推荐生产厂家