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CAS 1233954-88-5 Methyl 4-(piperidin-4-ylcarbamoyl)benzoate hydrochloride molecular structure lightbox
CAS RN: 1233954-88-5

Methyl 4-(piperidin-4-ylcarbamoyl)benzoate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1233954-88-5
  • Purity/Analytical Methods: >99.0%
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1233954-88-5 / methyl 4-(piperidin-4-ylcarbamoyl)benzoate;hydrochloride

Standard CAS: 1233954-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233954-88-5
Multi CAS
No
Molecular Formula
C14H19ClN2O3
Molecular Weight
298.760000
Exact Mass
298.108420
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)NC2CCNCC2.Cl
InChI
InChI=1S/C14H18N2O3.ClH/c1-19-14(18)11-4-2-10(3-5-11)13(17)16-12-6-8-15-9-7-12;/h2-5,12,15H,6-9H2,1H3,(H,16,17);1H
InChIKey
WVEQWKGMIVTNBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.39
TPSA
67.43

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
1.38
Consensus LogP
1.33
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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