(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID: 11432734
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C32H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQTGNEFTUYHAAU-UFHPPTSHSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.572 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.636 |
| Compound Name | (E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.679517600000002 |
| Inchi | InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2/b12-9+/t23?,29-,30-,31?/m1/s1 |
| Smiles | C1CCN(CC1)C(=O)/C=C/C2[C@H](C([C@@H]2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)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