54V
概要
| 表記: | methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate |
| 組成式: | C14 H20 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 248.321 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 | methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate |
| OpenEye OEToolkits | 1.9.2 | methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate |
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 | N1(CCN(CC1)C)Cc2ccc(cc2)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3 |
| InChIKey | InChI | 1.03 | MEYCYFIWDAQKQK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1ccc(CN2CCN(C)CC2)cc1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1ccc(CN2CCN(C)CC2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC |
