(1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
PubChem CID: 6604328
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1473116, NCGC00016670-01, CAS-6112-86-3 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q16665, P10635, P05177 |
| Iupac Name | (1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol |
| Prediction Hob | 0.0 |
| Target Id | NPT211, NPT110, NPT208 |
| Xlogp | 3.6 |
| Molecular Formula | C22H29NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWGJQNXIWMMDTH-YSFYHYPLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.783 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.724 |
| Compound Name | (1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1971698 |
| Inchi | InChI=1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20-,21-,22+/m1/s1 |
| Smiles | CN1[C@H](CCC[C@@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isotoma Longiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all