4-[3-[4-(2-Butoxyphenyl)piperazino]propyl]-1,4-diazabicyclo[4.4.0]decane-2,5-dione
Basic information
- CAS
326497-43-2- Standard SMILES
CCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1- InChIKey
DVRNXWWEJYCBOC-UHFFFAOYSA-N- Molecular formula
- C25H38N4O3
- Average molar mass
- 442.6 g/mol
Names & identifiers
- Preferred name
- 4-[3-[4-(2-Butoxyphenyl)piperazino]propyl]-1,4-diazabicyclo[4.4.0]decane-2,5-dione
- IUPAC
- 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
- English name
- 2-{3-[4-(2-butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione
- Molecular formula
- C25H38N4O3
- Molecular weight
- 442.59
Names & synonyms
CHEMBL293488AP-685/41280809BDBM500958044-[3-[4-(2-Butoxyphenyl)piperazino]propyl]-1,4-diazabicyclo[4.4.0]decane-2,5-dione2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione2-{3-[4-(2-Butoxy-phenyl)-piperazin-1-yl]-propyl}-hexahydro-pyrido[1,2-a]pyrazine-1,4-dione2-{3-[4-(2-butoxyphenyl)-1-piperazinyl]propyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione2H-Pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione, 2-[3-[4-(2-butoxyphenyl)-1-piperazinyl]propyl]tetrahydro-
Database identifiers
- CAS
326497-43-2- ChEMBL
CHEMBL293488- Nikkaji
- J1.489.326A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 622
Physicochemical properties
- Boiling point
- 656.2 · 656.2±55.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 7.55 · 7.55±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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