Basic information
- CAS
36614-13-8- Standard SMILES
O=C1[C@@H]2CC[C@@H](N3CCN(c4ccccc4)CC3)[C@H]1Cc1ccccc12- InChIKey
AVOVUWSBNQIVFM-FDFHNCONSA-N- Molecular formula
- C23H26N2O
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.20451346
Names & identifiers
- Preferred name
- 5,9-Methanobenzocycloocten-11-one, 5,6,7,8,9,10-hexahydro-8-(4-phenyl-1-piperazinyl)-, (5-alpha,8-alpha,9-alpha)-
- IUPAC
- (1R,9R,10R)-10-(4-phenylpiperazin-1-yl)tricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-one
- English name
- Brn 0896057
- Molecular formula
- C23H26N2O
- Molecular weight
- 346.47
Names & synonyms
5,9-Methanobenzocycloocten-11-one, 5,6,7,8,9,10-hexahydro-8-(4-phenyl-1-piperazinyl)-, (5-alpha,8-alpha,9-alpha)-36614-13-8RefChem:1072286Brn 0896057
Database identifiers
- CAS
36614-13-8- PubChem CID
- 215876
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Boiling point
- 527.284 · 527.284±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.181 · 1.181±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.904 · 6.904±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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