(2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
PubChem CID: 16098225
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| Compound Synonyms | CHEMBL525259, BDBM50479139, (2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05362 |
| Iupac Name | (2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAYVDASZRFLFRZ-FENSLTRZSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.487 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.59 |
| Compound Name | (2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.621097000000001 |
| Inchi | InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2-,10-6+,11-7+ |
| Smiles | C1CCN(CC1)C(=O)/C=C/C=C\CC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all