Metabolite 3-desmethyltrimetazidine
- Name
- 3-desmethyltrimetazidine
- Description
- Not Available
- Structure
Structure for 3-desmethyltrimetazidine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 252.314
Monoisotopic: 252.147392512 - Chemical Formula
- C13H20N2O3
- InChI Key
- MQRLYFVZRNUVOO-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H20N2O3/c1-17-11-4-3-10(13(18-2)12(11)16)9-15-7-5-14-6-8-15/h3-4,14,16H,5-9H2,1-2H3
- IUPAC Name
- 2,6-dimethoxy-3-[(piperazin-1-yl)methyl]phenol
- SMILES
- COC1=C(O)C(OC)=C(CN2CCNCC2)C=C1
- Reactions
- Trimetazidine 2-desmethyltrimetazidine, 3-desmethyltrimetazidine, and 4-desmethyltrimetazidine
- 2-desmethyltrimetazidine 2-desmethyltrimetazidine O-sulphate
- 2-desmethyltrimetazidine 2-desmethyltrimetazidine O-glucuronide
- 3-desmethyltrimetazidine 3-desmethyltrimetazidine O-sulphate
- 3-desmethyltrimetazidine 3-desmethyltrimetazidine O-glucuronide
- 4-desmethyltrimetazidine 4-desmethyltrimetazidine O-sulphate
- 4-desmethyltrimetazidine 4-desmethyltrimetazidine O-glucuronide
- Trimetazidine 2-desmethyltrimetazidine, 3-desmethyltrimetazidine, and 4-desmethyltrimetazidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.77881 predictedDeepCCS 1.0 (2019) [M+H]+ 160.13684 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.22997 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.85 mg/mL ALOGPS logP 0.47 ALOGPS logP 0.18 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.54 Chemaxon pKa (Strongest Basic) 8.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.96 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 70.26 m3·mol-1 Chemaxon Polarizability 27.34 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon