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CAS 193542-65-3 4-(4-CHLOROPHENYL)-4-HYDROXY-A,A-DIPHENYL-1-PIPERIDINEPENTANENITRILE HYDROCHLORIDE molecular structure lightbox
CAS RN: 193542-65-3

4-(4-CHLOROPHENYL)-4-HYDROXY-A,A-DIPHENYL-1-PIPERIDINEPENTANENITRILE HYDROCHLORIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250315 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS193542-65-3
  • Purity/Analytical Methods: >99.0%
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193542-65-3 / 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile;hydrochloride

Standard CAS: 193542-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193542-65-3
Multi CAS
No
Molecular Formula
C28H30Cl2N2O
Molecular Weight
481.500000
Exact Mass
480.173519
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.Cl
InChI
InChI=1S/C28H29ClN2O.ClH/c29-26-14-12-25(13-15-26)28(32)17-20-31(21-18-28)19-7-16-27(22-30,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-6,8-15,32H,7,16-21H2;1H
InChIKey
SSZWNUGWOGONQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
136.78
TPSA
47.26

LogP / Solubility

WLOGP
6.34
MLOGP
5.61
XLogP3
6.34
Consensus LogP
6.1
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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