Metabolite N-Desmethyloperamide

Name

N-Desmethyloperamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0R07BFN7L3

CAS number

Not Available

Weight

Average: 463.02
Monoisotopic: 462.2074059

Chemical Formula

C₂₈H₃₁ClN₂O₂

InChI Key

ZMOPTLXEYOVARP-UHFFFAOYSA-N

InChI

InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)

IUPAC Name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide

SMILES

CNC(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Loperamide

N-Desmethyloperamide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-a7726dba6673682c61c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gw0-2007900000-08a2f1ed56068641a0ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-5106900000-522b625fea682f5a0619
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009200000-226d928824cd616a4b64
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9107000000-01298d281f5bd0f90dfc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fv1-0849400000-18046afe589ec6f7515d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.59529	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.95332	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.1266	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0255118
ChemSpider: 7981704
BindingDB: 50253754
ChEBI: 64043
ChEMBL: CHEMBL1627
ZINC: ZINC000021981239

Predicted Properties

Property	Value	Source
Water Solubility	0.000451 mg/mL	ALOGPS
logP	4.05	ALOGPS
logP	4.55	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.96	Chemaxon
pKa (Strongest Basic)	9.43	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	52.57 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	134.42 m³·mol^-1	Chemaxon
Polarizability	50.71 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Desmethyloperamide

Structure for N-Desmethyloperamide

Collision Cross Sections (CCS)