Piperidine, 1-[(3E)-5-(1,3-benzodioxol-5-yl)-1-oxo-3-pentenyl]-
PubChem CID: 11087425
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| Compound Synonyms | Piperidine, 1-[(3E)-5-(1,3-benzodioxol-5-yl)-1-oxo-3-pentenyl]-, MJBOPSKIWRUIBB-NSCUHMNNSA-N, (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-3-en-1-one, (E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-3-en-1-one, 3-Penten-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (3E)-, Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-3-pentenyl]-, (E)-, Piperidine, 1-[5-[3,4-(methylenedioxy)phenyl]-3-pentenoyl]-, (E)- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-3-en-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C17H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJBOPSKIWRUIBB-NSCUHMNNSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Piperidine, 1-[(3E)-5-(1,3-benzodioxol-5-yl)-1-oxo-3-pentenyl]- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 287.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.563154371428572 |
| Inchi | InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,8-9,12H,1,4-7,10-11,13H2/b3-2+ |
| Smiles | C1CCN(CC1)C(=O)C/C=C/CC2=CC3=C(C=C2)OCO3 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients