Metabolite CVT-2551
- Name
- CVT-2551
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- ZV6358217Q
- CAS number
- Not Available
- Weight
- Average: 443.544
Monoisotopic: 443.242021175 - Chemical Formula
- C24H33N3O5
- InChI Key
- OMMZXYCXHPSQGB-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H33N3O5/c1-18-6-5-7-19(16-28)24(18)25-23(30)15-27-12-10-26(11-13-27)14-20(29)17-32-22-9-4-3-8-21(22)31-2/h3-9,20,28-29H,10-17H2,1-2H3,(H,25,30)
- IUPAC Name
- 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}-N-[2-(hydroxymethyl)-6-methylphenyl]acetamide
- SMILES
- COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2CO)CC1
- Reactions
- Ranolazine CVT-2551
- CVT-2551 CVT-3248
- Ranolazine CVT-2551
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.95253 predictedDeepCCS 1.0 (2019) [M+H]+ 197.31052 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.27496 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083958
- Predicted Properties
Property Value Source Water Solubility 0.552 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.55 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 13.04 Chemaxon pKa (Strongest Basic) 6.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.5 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 125.24 m3·mol-1 Chemaxon Polarizability 48.11 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