6-[(2S,4R,5R)-5-hydroxy-4-methyl-5-phenylpiperidin-2-yl]hexan-2-one
PubChem CID: 127031615
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| Compound Synonyms | CHEMBL3786358 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 6-[(2S,4R,5R)-5-hydroxy-4-methyl-5-phenylpiperidin-2-yl]hexan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H27NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVYMBKXPHFOCFU-FHLIZLRMSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.793 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.774 |
| Compound Name | 6-[(2S,4R,5R)-5-hydroxy-4-methyl-5-phenylpiperidin-2-yl]hexan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.823226371428572 |
| Inchi | InChI=1S/C18H27NO2/c1-14-12-17(11-7-6-8-15(2)20)19-13-18(14,21)16-9-4-3-5-10-16/h3-5,9-10,14,17,19,21H,6-8,11-13H2,1-2H3/t14-,17+,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](NC[C@@]1(C2=CC=CC=C2)O)CCCCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients