4VM
概要
| 表記: | 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide |
| 組成式: | C28 H27 F N4 O2 |
| 電荷: | 0 |
| 化学式量: | 470.538 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-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 1-[5-[2-fluoranyl-5-(hydroxymethyl)phenyl]pyridin-2-yl]-N-(quinolin-6-ylmethyl)piperidine-4-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 | c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35) |
| InChIKey | InChI | 1.03 | JBDGRQUVRNHGJF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4 |
| SMILES | CACTVS | 3.385 | OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO |
