W46
概要
| 表記: | 1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide |
| 組成式: | C14 H16 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 244.289 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-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 1-[[4-(hydroxymethyl)phenyl]methyl]-4~{H}-pyridine-3-carboxamide |
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 | NC(=O)C=1CC=CN(Cc2ccc(CO)cc2)C=1 |
| InChI | InChI | 1.06 | InChI=1S/C14H16N2O2/c15-14(18)13-2-1-7-16(9-13)8-11-3-5-12(10-17)6-4-11/h1,3-7,9,17H,2,8,10H2,(H2,15,18) |
| InChIKey | InChI | 1.06 | ICSSJCKDRDSOOW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1 |
| SMILES | CACTVS | 3.385 | NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO |
