[(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
PubChem CID: 11180309
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C32H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHGLOMNJXOFZGO-QDBQXVSASA-N |
| Fcsp3 | 0.5 |
| Logs | -6.956 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.547 |
| Compound Name | [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.257 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.742517600000002 |
| Inchi | InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/b10-7+/t23-,28-,29+,30+/m1/s1 |
| Smiles | C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]([C@@H]2C(=O)N3CCCCC3)C4=CC5=C(C=C4)OCO5)/C=C/C6=CC7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients