72X
概要
| 表記: | (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide |
| 組成式: | C28 H46 Cl N3 O3 |
| 電荷: | 0 |
| 化学式量: | 508.136 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxy-pentyl]-N-[(2S)-1-cyclohexyl-3-methylamino-propan-2-yl]piperidine-1-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 | 10.04 | O=C(NC(CC1CCCCC1)CNC)N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.341 | CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCCOC)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)Cl)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)(c3cccc(c3)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | LGUUOHMUYOBFQP-MAARLIENSA-N |
