Metabolite CVT-3389
- Name
- CVT-3389
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 263.341
Monoisotopic: 263.163376928 - Chemical Formula
- C14H21N3O2
- InChI Key
- GRYFTMRNJOYUQF-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H21N3O2/c1-10-3-4-12(18)11(2)14(10)16-13(19)9-17-7-5-15-6-8-17/h3-4,15,18H,5-9H2,1-2H3,(H,16,19)
- IUPAC Name
- N-(3-hydroxy-2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamide
- SMILES
- CC1=C(NC(=O)CN2CCNCC2)C(C)=C(O)C=C1
- Reactions
- Ranolazine CVT-3388
- CVT-3388 CVT-3389
- Ranolazine CVT-3388
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.09966 predictedDeepCCS 1.0 (2019) [M+H]+ 166.45766 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.55081 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.652 mg/mL ALOGPS logP 0.25 ALOGPS logP 0.99 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 8.88 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 64.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 77.17 m3·mol-1 Chemaxon Polarizability 29.06 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