Pipercyclobutanamide A(rel)
PubChem CID: 15508396
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| Compound Synonyms | Pipercyclobutanamide A(rel), CHEBI:66757, Q27135383, (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C34H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWYIPUPDBMGRSR-KZRNGNIQSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.873 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.939 |
| Compound Name | Pipercyclobutanamide A(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.273 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.167581771428571 |
| Inchi | InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-/t25-,26-,32+,33+/m1/s1 |
| Smiles | C1CCN(CC1)C(=O)/C=C\[C@@H]2[C@H]([C@@H]([C@H]2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)/C=C/C6=CC7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients