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CAS 205805-13-6 (3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate molecular structure lightbox
CAS RN: 205805-13-6

(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS205805-13-6
  • Purity/Analytical Methods: >99.0%
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205805-13-6 / methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

Standard CAS: 205805-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205805-13-6
Multi CAS
No
Molecular Formula
C14H18ClNO2
Molecular Weight
267.750000
Exact Mass
267.102607
SMILES
CN1CCC(C(C1)C(=O)OC)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3
InChIKey
GDFVYUDIAQQDTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
71.81
TPSA
29.54

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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