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CAS 1353953-90-8 4-(4-AMinoMethyl-piperidin-1-ylMethyl)-benzonitrile hydrochloride molecular structure lightbox
CAS RN: 1353953-90-8

4-(4-AMinoMethyl-piperidin-1-ylMethyl)-benzonitrile hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1353953-90-8
  • Purity/Analytical Methods: >99.0%
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1353953-90-8 / 4-[[4-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride

Standard CAS: 1353953-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1353953-90-8
Multi CAS
No
Molecular Formula
C14H20ClN3
Molecular Weight
265.780000
Exact Mass
265.134575
SMILES
C1CN(CCC1CN)CC2=CC=C(C=C2)C#N.Cl
InChI
InChI=1S/C14H19N3.ClH/c15-9-12-1-3-14(4-2-12)11-17-7-5-13(10-16)6-8-17;/h1-4,13H,5-8,10-11,16H2;1H
InChIKey
OVZRVJKFCVSJNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.46
TPSA
53.05

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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