4-(1,7-Diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)-1-piperidin-1-ylbutan-1-one
PubChem CID: 145965490
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| Compound Synonyms | CHEMBL4210957 |
|---|---|
| Topological Polar Surface Area | 36.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,7-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)-1-piperidin-1-ylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H29N3O |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTNNAJCDRMPGNA-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.035 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.574 |
| Compound Name | 4-(1,7-Diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl)-1-piperidin-1-ylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.231 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 327.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4200264000000002 |
| Inchi | InChI=1S/C20H29N3O/c24-19(22-11-2-1-3-12-22)10-4-9-18-17-8-6-14-23-13-5-7-16(15-21-18)20(17)23/h15H,1-14H2 |
| Smiles | C1CCN(CC1)C(=O)CCCC2=NC=C3CCCN4C3=C2CCC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients