1-(3,4-dimethoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone
PubChem CID: 162901083
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| Topological Polar Surface Area | 47.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWLXNNACYKINRF-GFCCVEGCSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.886 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.916 |
| Compound Name | 1-(3,4-dimethoxyphenyl)-2-[(2R)-piperidin-2-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 263.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 263.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.611173610526315 |
| Inchi | InChI=1S/C15H21NO3/c1-18-14-7-6-11(9-15(14)19-2)13(17)10-12-5-3-4-8-16-12/h6-7,9,12,16H,3-5,8,10H2,1-2H3/t12-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)C[C@H]2CCCCN2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients