Basic information
- CAS
23904-72-5- Standard SMILES
Cc1ccc(N2CCN(C(=O)CC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1- InChIKey
RQVFYYPNDANMBP-UHFFFAOYSA-N- Molecular formula
- C26H27ClN2O
- Average molar mass
- 419 g/mol
- Monoisotopic mass
- 418.1811912
Names & identifiers
- Preferred name
- Ketone, beta-(p-chlorophenyl)phenethyl 4-(p-tolyl)piperazinyl
- IUPAC
- 3-(4-chlorophenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
- English name
- 3-(p-Chlorophenyl)-3-phenyl-1-[4-(p-tolyl)-1-piperazinyl]-1-propanone
- Molecular formula
- C26H27ClN2O
- Molecular weight
- 418.96
Names & synonyms
23904-72-5beta-(p-Chlorophenyl)phenethyl 4-(p-tolyl)piperazinyl ketone1-(3-(p-Chlorophenyl)-3-phenylpropionyl)-4-(p-tolyl)piperazineKETONE, beta-(p-CHLOROPHENYL)PHENETHYL 4-(p-TOLYL)PIPERAZINYLPiperazine, 1-(3-(p-chlorophenyl)-3-phenylpropionyl)-4-(p-tolyl)-RefChem:3504513-(4-chlorophenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-oneDTXSID109467033-(p-Chlorophenyl)-3-phenyl-1-[4-(p-tolyl)-1-piperazinyl]-1-propanone1-Propanone, 3-(4-chlorophenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-
Database identifiers
- CAS
23904-72-5- PubChem CID
- 32137
- DTXSID
DTXSID10946703- Nikkaji
- J41.540E
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 525
Physicochemical properties
- Boiling point
- 618.6 · 618.6±55.0 °C(Predicted)
- Density
- 1.0683 · 1.0683 (rough estimate)
- refractive index
- 1.579 · 1.5790 (estimate)
- pka
- 3.43 · 3.43±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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