3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone
PubChem CID: 680623
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| Compound Synonyms | CHEMBL2203919, 290835-22-2, 3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone, 3-(Benzo[d][1,3]dioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one, SCHEMBL3123624, HMS1475K13, BDBM50401984, STL482922, AKOS001426575, IDI1_019903, AE-641/10393051, SR-01000404724, SR-01000404724-1, BRD-K22440539-001-01-5, Z32665399, 1-[3-(1,3-benzodioxol-5-yl)acryloyl]-4-methylpiperidine, (2E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02769, P27338, P21397 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT582 |
| Xlogp | 3.3 |
| Molecular Formula | C16H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIXTXZXWPUQSJC-HWKANZROSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.878 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.834 |
| Compound Name | 3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 273.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6124584000000004 |
| Inchi | InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3/b5-3+ |
| Smiles | CC1CCN(CC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all