Metabolite Levocetirizine N-oxide Metabolite (M3)
- Name
- Levocetirizine N-oxide Metabolite (M3)
- Description
- Not Available
- Structure
Structure for Levocetirizine N-oxide Metabolite (M3)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 405.9
Monoisotopic: 405.1575614 - Chemical Formula
- C21H26ClN2O4
- InChI Key
- PEYYQHAFBKSHIX-OAQYLSRUSA-O
- InChI
- InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21,27H,10-16H2/p+1/t21-/m1/s1
- IUPAC Name
- 1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium
- SMILES
- OC(=O)COCC[N+]1(O)CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.03995 predictedDeepCCS 1.0 (2019) [M+H]+ 196.39796 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.38538 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.7 Chemaxon pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) 4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 110.03 m3·mol-1 Chemaxon Polarizability 43.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon