Metabolite nor-butyrfentanyl

Name
nor-butyrfentanyl
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.354
Monoisotopic: 246.173213336
Chemical Formula
C15H22N2O
InChI Key
GOXLPDTZAWMNTG-UHFFFAOYSA-N
InChI
InChI=1S/C15H22N2O/c1-2-6-15(18)17(13-7-4-3-5-8-13)14-9-11-16-12-10-14/h3-5,7-8,14,16H,2,6,9-12H2,1H3
IUPAC Name
N-phenyl-N-(piperidin-4-yl)butanamide
SMILES
CCCC(=O)N(C1CCNCC1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1190000000-7659994ca2e90777aa58
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-9b5c18ffed912c3e4359
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-5590000000-07f93a7387864fcc8a53
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-5970000000-0e8d1ecf5e8c8d03ce7f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9100000000-922fde95b824079df852
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-e4d704db39fa44f8ac65
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.33635
predicted
DeepCCS 1.0 (2019)
[M+H]+159.69437
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.7875
predicted
DeepCCS 1.0 (2019)
ChemSpider
8833454
ZINC
ZINC000039151565
Predicted Properties
PropertyValueSource
Water Solubility0.496 mg/mLALOGPS
logP2.35ALOGPS
logP1.86Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.34 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity73.42 m3·mol-1Chemaxon
Polarizability28.2 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon