Metabolite Loperamide carbinolamide metabolite

Name

Loperamide carbinolamide metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 493.04
Monoisotopic: 492.2179706

Chemical Formula

C₂₉H₃₃ClN₂O₃

InChI Key

MSTOAXLMYAXYLY-UHFFFAOYSA-N

InChI

InChI=1S/C29H33ClN2O3/c1-31(22-33)27(34)29(24-8-4-2-5-9-24,25-10-6-3-7-11-25)18-21-32-19-16-28(35,17-20-32)23-12-14-26(30)15-13-23/h2-15,33,35H,16-22H2,1H3

IUPAC Name

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

SMILES

CN(CO)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Loperamide

Loperamide carbinolamide metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01oy-0000900000-32aa35034fa87e7f9884
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-1003900000-96fca550f2eab7289d49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2002900000-614d882bf7b1e050d2cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000300000-4c59ba5cc760cbe41b81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001c-1549700000-74d586fc8548c97f35e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9107000000-e32591cf6fd7ddac2270

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.9011	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.29666	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.64578	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00307 mg/mL	ALOGPS
logP	3.49	ALOGPS
logP	4.19	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.69	Chemaxon
pKa (Strongest Basic)	9.41	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	64.01 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	140.42 m³·mol^-1	Chemaxon
Polarizability	53.29 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 Loperamide carbinolamide metabolite

Structure for Loperamide carbinolamide metabolite

Collision Cross Sections (CCS)