Metabolite 4'-hydroxy-3'-methoxy-butyrfentanyl
- Name
- 4'-hydroxy-3'-methoxy-butyrfentanyl
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 396.531
Monoisotopic: 396.241292898 - Chemical Formula
- C24H32N2O3
- InChI Key
- UMPPQVFORGEDJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H32N2O3/c1-3-7-24(28)26(20-8-5-4-6-9-20)21-13-16-25(17-14-21)15-12-19-10-11-22(27)23(18-19)29-2/h4-6,8-11,18,21,27H,3,7,12-17H2,1-2H3
- IUPAC Name
- N-{1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]piperidin-4-yl}-N-phenylbutanamide
- SMILES
- CCCC(=O)N(C1CCN(CCC2=CC=C(O)C(OC)=C2)CC1)C1=CC=CC=C1
- Reactions
- Butyrfentanyl 4'-hydroxy-butyrfentanyl
- 4'-hydroxy-butyrfentanyl 4'-hydroxy-3'-methoxy-butyrfentanyl
- Butyrfentanyl 4'-hydroxy-butyrfentanyl
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.05888 predictedDeepCCS 1.0 (2019) [M+H]+ 195.47188 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.11855 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.102 mg/mL ALOGPS logP 4.24 ALOGPS logP 3.68 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 10.24 Chemaxon pKa (Strongest Basic) 8.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 53.01 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.53 m3·mol-1 Chemaxon Polarizability 46.2 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