KS0
概要
| 表記: | 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one |
| 組成式: | C14 H19 F N2 O |
| 電荷: | 0 |
| 化学式量: | 250.312 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-fluorophenyl)methyl]piperazin-1-yl}propan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-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 | CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3 |
| InChIKey | InChI | 1.06 | DFWHOCVEAQNIBM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F |
