[2,4-diphenyl-3-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2S)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]methanone
PubChem CID: 163043064
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| Topological Polar Surface Area | 64.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [2,4-diphenyl-3-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2S)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C38H48N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHNNTQXKHRISJP-WWQVXEAPSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.285 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.556 |
| Compound Name | [2,4-diphenyl-3-[5-[(2R)-piperidin-2-yl]-3,4-dihydro-2H-pyridine-1-carbonyl]cyclobutyl]-[5-[(2S)-piperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.378 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501451781818182 |
| Inchi | InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32+,33?,34?,35?,36? |
| Smiles | C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@@H]6CCCCN6)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients