(2Z,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
PubChem CID: 168291522
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| Compound Synonyms | CHEMBL5200220 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLKOUKNODPCIHZ-JDVQUKNZSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.177 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.511 |
| Compound Name | (2Z,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.22290567826087 |
| Inchi | InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5- |
| Smiles | C1CCN(CC1)C(=O)/C=C\C=C\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