Piptanthine
PubChem CID: 442961
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| Compound Synonyms | Piptanthine, 7344-67-4, (1S,2S,7R,9S,10R)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane, DTXSID70332022, (1S,2S,7R,9S,10R)-1-((2S)-piperidin-2-yl)-3,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecane, C10779, CHEBI:8243, DTXCID20283116 |
|---|---|
| Topological Polar Surface Area | 27.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,7R,9S,10R)-1-[(2S)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H35N3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUKCLPPRYNXRAF-XUFBONQXSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.164 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.526 |
| Compound Name | Piptanthine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.283 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 317.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.424730200000001 |
| Inchi | InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16+,17-,18+,19+,20+/m1/s1 |
| Smiles | C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients