2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one sulfate
PubChem CID: 9932695
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| Compound Synonyms | 2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one sulfate, SCHEMBL856941, AKOS040745049, NS00079167 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone, sulfuric acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H29NO6S |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEDBXOIWRNCGAU-NFQNBQCWSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.817 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.064 |
| Compound Name | 2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one sulfate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 435.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.172 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 435.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5033604000000005 |
| Inchi | InChI=1S/C22H27NO2.H2O4S/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18, 1-5(2,3)4/h2-7,9-12,19-21,24H,8,13-16H2,1H3, (H2,1,2,3,4)/t19-,20+,21-, /m0./s1 |
| Smiles | CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O.OS(=O)(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients