Metabolite ω-carboxy-butyrfentanyl

Name
ω-carboxy-butyrfentanyl
Description
Not Available
Structure
Synonyms
Not Available
UNII
9B5MX9FN8R
CAS number
Not Available
Weight
Average: 380.488
Monoisotopic: 380.20999277
Chemical Formula
C23H28N2O3
InChI Key
MEVFKTVEGJUHHI-UHFFFAOYSA-N
InChI
InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
IUPAC Name
3-{phenyl[1-(2-phenylethyl)piperidin-4-yl]carbamoyl}propanoic acid
SMILES
OC(=O)CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1
Reactions
ChemSpider
23276103
BindingDB
21114
ChEBI
61106
ChEMBL
CHEMBL216239
ZINC
ZINC000014975441
Predicted Properties
PropertyValueSource
Water Solubility0.0601 mg/mLALOGPS
logP3.19ALOGPS
logP0.21Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.08Chemaxon
pKa (Strongest Basic)8.77Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.85 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity109.75 m3·mol-1Chemaxon
Polarizability43.03 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon