![CAS 206446-49-3 3′,4′,5′,6′-tetrahydro-2’H-[2,4′-bipyridine]-1′-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206446-49-3.gif)
CAS RN: 206446-49-3
3′,4′,5′,6′-tetrahydro-2’H-[2,4′-bipyridine]-1′-carboxylic acid tert-butyl ester
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS206446-49-3
- Purity/Analytical Methods: >99.0%
206446-49-3 / tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
Basic Information
CAS
206446-49-3
Multi CAS
No
Molecular Formula
C15H22N2O2
Molecular Weight
262.350000
Exact Mass
262.168128
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=CC=N2
InChI
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-7-12(8-11-17)13-6-4-5-9-16-13/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKey
ZTQIVJVEVSAJMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
74.02
TPSA
42.43
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
2.3
Consensus LogP
2.77
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-2.05
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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