Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-
Basic information
- CAS
19977-12-9- Standard SMILES
CC(C)c1ccc(CN2CCN(CC(Cn3cnc4c3c(=O)n(C)c(=O)n4C)OC(=O)c3ccccc3)CC2)cc1- InChIKey
PQHHXSOADHTJQU-UHFFFAOYSA-N- Molecular formula
- C31H38N6O4
- Average molar mass
- 558.7 g/mol
- Monoisotopic mass
- 558.29545371
Names & identifiers
- Preferred name
- Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-
- IUPAC
- [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate
- English name
- 1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopr opylbenzyl)-, benzoate (ester)
- Molecular formula
- C31H38N6O4
- Molecular weight
- 558.67
Names & synonyms
19977-12-9BRN 0601476Theophylline, 7-(2-benzoyloxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopropylbenzyl)-, benzoate (ester)DTXSID909419131-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopr opylbenzyl)-, benzoate (ester1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-3-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl benzoate1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopr opylbenzyl)-, benzoate (ester)3-[4-(4-Isopropylbenzyl)-1-piperazinyl]-1-(1,2,3,6-tetrahydro-2,6-dioxo-1,3-dimethyl-7H-purin-7-yl)propan-2-ol benzoate1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[4-[[4-(1-methylethyl)phenyl]methyl]-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
19977-12-9- PubChem CID
- 209537
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 91.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 910
Physicochemical properties
- Boiling point
- 731.3 · 731.3±70.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 6.87 · 6.87±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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