SIX
概要
| 表記: | 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide |
| 組成式: | C26 H29 F N4 O4 |
| 電荷: | 0 |
| 化学式量: | 480.531 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 | 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-[5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-phenyl]-~{N}-[2-(1~{H}-pyrazol-4-yl)ethyl]ethanamide |
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 | O=C(NCCc1cnnc1)Cc5cc(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F |
| InChI | InChI | 1.03 | InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | UWGQNVKEQMCXMS-UNMCSNQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F |
