2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
PubChem CID: 688025
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H27NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXYUKLILVYORSK-PWRODBHTSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.854 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.703 |
| Compound Name | 2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.260270599999999 |
| Inchi | InChI=1S/C22H27NO2/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/h2-7,9-12,19-21,24H,8,13-16H2,1H3/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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients