Metabolite RS-88390 (CVT-2514)
- Name
- RS-88390 (CVT-2514)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 0G2S752Q5J
- CAS number
- Not Available
- Weight
- Average: 413.518
Monoisotopic: 413.23145649 - Chemical Formula
- C23H31N3O4
- InChI Key
- JQTKNELUBGGUKI-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)
- IUPAC Name
- N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl}acetamide
- SMILES
- CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2O)CC1
- Reactions
- Ranolazine RS-88390 (CVT-2514)
- RS-88390 (CVT-2514) Ranolazine M1
- Ranolazine RS-88390 (CVT-2514)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.1403208 predictedDarkChem Lite v0.1.0 [M-H]- 190.05324 predictedDeepCCS 1.0 (2019) [M+H]+ 219.5666208 predictedDarkChem Lite v0.1.0 [M+H]+ 192.54381 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.2093208 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.8526 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23976726
- Predicted Properties
Property Value Source Water Solubility 0.447 mg/mL ALOGPS logP 1.7 ALOGPS logP 2.69 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) 6.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.27 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 118.98 m3·mol-1 Chemaxon Polarizability 45.32 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