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CAS 186347-31-9 1-BOC-4-CYANO-4-(2-CHLOROPHENYL)-PIPERIDINE molecular structure lightbox
CAS RN: 186347-31-9

1-BOC-4-CYANO-4-(2-CHLOROPHENYL)-PIPERIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS186347-31-9
  • Purity/Analytical Methods: >99.0%
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186347-31-9 / tert-butyl 4-(2-chlorophenyl)-4-cyanopiperidine-1-carboxylate

Standard CAS: 186347-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186347-31-9
Multi CAS
No
Molecular Formula
C17H21ClN2O2
Molecular Weight
320.800000
Exact Mass
320.129156
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=CC=C2Cl
InChI
InChI=1S/C17H21ClN2O2/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-6-4-5-7-14(13)18/h4-7H,8-11H2,1-3H3
InChIKey
RSOFRIVCXMGENN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
85.78
TPSA
53.33

LogP / Solubility

WLOGP
4.13
MLOGP
3.65
XLogP3
3.4
Consensus LogP
3.73
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

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

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