1-(4-hydroxy-3-methoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone
PubChem CID: 162969977
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGESMQWDYGHJFP-LLVKDONJSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.893 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.578 |
| Compound Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 249.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4015886666666657 |
| Inchi | InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3/t11-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)C[C@H]2CCCCN2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phleum Pratense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients