1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone
PubChem CID: 147354
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| Compound Synonyms | Safrole II, Safrol Ii, 1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone, 30418-51-0, 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one, MLS000533308, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)-, Propiophenone, 3',4'-(methylenedioxy)-3-piperidino-, SMR000140746, BRN 0259941, 3',4'-(Methylenedioxy)-3-piperidinopropiophenone, 3-Piperidino-1-(3,4-methylenedioxyphenyl)-1-propanone, Cambridge id 5789934, Oprea1_140269, Oprea1_513022, 5-20-03-00462 (Beilstein Handbook Reference), cid_147354, CHEMBL1606959, BDBM89881, DTXSID50184506, CHEBI:123280, DJXZMJWCDITTEO-UHFFFAOYSA-N, HMS2170I18, HMS3316J15, STL329150, AKOS022134367, NCGC00245608-01, AB00096990-01, SR-01000219861, SR-01000219861-1, 1-(1,3-benzodioxol-5-yl)-3-piperidino-propan-1-one, Q27212986, 1-(1,3-benzodioxol-5-yl)-3-(piperidin-1-yl)propan-1-one, 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-yl-propan-1-one, 1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone #, Propan-1-one, 1-(benzo[d]1,3-dioxolan-5-yl)-3-(4-piperidyl)- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51450, P00352, Q962Y6, Q9F4F7, P15428, Q96KQ7, P11473, O89049, P49798, P84022, P24387, P11021, O75496, Q14191, Q16236, P01215, Q77YF9, P27338, P21397, Q9NUW8, P53350 |
| Iupac Name | 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT94, NPT151, NPT582 |
| Xlogp | 2.2 |
| Molecular Formula | C15H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJXZMJWCDITTEO-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.413 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.257 |
| Compound Name | 1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 261.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 261.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.841074410526315 |
| Inchi | InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2 |
| Smiles | C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all