3-Quinolinecarboxylicacid,1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo- | 164662-52-6
3-Quinolinecarboxylicacid,1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-
164662-52-6
C23H22F3N3O3
445.43428
名称和标识符
InChIKey |
NALBDVQYPKFURP-UHFFFAOYSA-N |
Inchi |
InChI=1S/C23H22F3N3O3/c1-11-8-28(9-12(2)27-11)20-7-19-14(6-17(20)25)22(30)15(23(31)32)10-29(19)18-5-4-16(24)13(3)21(18)26/h4-7,10-12,27H,8-9H2,1-3H3,(H,31,32) |
SMILES |
CC1NC(C)CN(C2C(F)=CC3=C(N(C4=CC=C(F)C(C)=C4F)C=C(C3=O)C(=O)O)C=2)C1 |
别名信息
- 英文别名 -
- 3-Quinolinecarboxylicacid,1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-
- 1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
- 164662-52-6
- 1-(2,4-difluoro-3-methyl-phenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
- 1-(2,4-Difluoro-3-methylphenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- PD161546
- DTXSID40936975
- PD 161546
- CHEMBL100920
- 3-Quinolinecarboxylic acid, 1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-
物化性质
实验特性
计算特性
精确分子量 |
445.16146 |
氢键供体数量 |
2 |
氢键受体数量 |
9 |
可旋转化学键数量 |
3 |
同位素质量 |
445.16132606g/mol |
重原子数量 |
32 |
复杂度 |
771 |
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 |
2 |
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) |
2.3 |
拓扑分子极性表面积 |
72.9Ų |
3-Quinolinecarboxylicacid,1-(2,4-difluoro-3-methylphenyl)-7-(3,5-dimethyl-1-piperazinyl)-6-fluoro-1,4-dihydro-4-oxo-推荐生产厂家