Metabolite Loperamide-N-oxide

Name
Loperamide-N-oxide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 493.04
Monoisotopic: 492.2185192
Chemical Formula
C29H33ClN2O3
InChI Key
QXWLFRUXOAGOEF-UHFFFAOYSA-N
InChI
InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/q-1
IUPAC Name
[4-(4-chlorophenyl)-1-[3-(dimethylcarbamoyl)-3,3-diphenylpropyl]-4-hydroxypiperidin-1-ium-1-yl]-lambda3-oxidanediide
SMILES
CN(C)C(=O)C(CC[N+]1([O--])CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.82788
predicted
DeepCCS 1.0 (2019)
[M+H]+203.21141
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.12392
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000106 mg/mLALOGPS
logP2.21ALOGPS
logS-6.7ALOGPS
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity141.36 m3·mol-1Chemaxon
Polarizability53.81 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon