X9N
概要
| 表記: | 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one |
| 組成式: | C16 H23 F N2 O |
| 電荷: | 0 |
| 化学式量: | 278.365 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(4-ethylpiperazin-1-yl)-3-fluoranyl-phenyl]butan-1-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC |
| InChI | InChI | 1.06 | InChI=1S/C16H23FN2O/c1-3-5-16(20)13-6-7-15(14(17)12-13)19-10-8-18(4-2)9-11-19/h6-7,12H,3-5,8-11H2,1-2H3 |
| InChIKey | InChI | 1.06 | IYDDEPAMENQFDL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1 |
| SMILES | CACTVS | 3.385 | CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC |
