Metabolite Meta-O-dealkylated flecainide
- Name
- Meta-O-dealkylated flecainide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- K6RB757PWW
- CAS number
- Not Available
- Weight
- Average: 332.3182
Monoisotopic: 332.134777099 - Chemical Formula
- C15H19F3N2O3
- InChI Key
- FVJPPEWHZCSTAC-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22)
- IUPAC Name
- 5-hydroxy-N-[(piperidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)benzamide
- SMILES
- OC1=CC=C(OCC(F)(F)F)C(=C1)C(=O)NCC1CCCCN1
- Reactions
- Flecainide Meta-O-dealkylated flecainide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.1157583 predictedDarkChem Lite v0.1.0 [M-H]- 167.80566 predictedDeepCCS 1.0 (2019) [M+H]+ 176.7525583 predictedDarkChem Lite v0.1.0 [M+H]+ 170.16393 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.2875583 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.25706 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060831
- ChemSpider
- 118388
- ChEBI
- 169165
- Predicted Properties
Property Value Source Water Solubility 0.0918 mg/mL ALOGPS logP 2.29 ALOGPS logP 1.26 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 9.12 Chemaxon pKa (Strongest Basic) 9.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.59 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 78.46 m3·mol-1 Chemaxon Polarizability 31.24 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