CAS RN: 280110-78-3
4-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)PIPERIDINE(MINIMUM90%)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS280110-78-3
- Purity/Analytical Methods: >99.0%
280110-78-3 / 2-phenyl-5-piperidin-4-yl-1,3,4-oxadiazole
Basic Information
CAS
280110-78-3
Multi CAS
No
Molecular Formula
C13H15N3O
Molecular Weight
229.280000
Exact Mass
229.121512
InChI
InChI=1S/C13H15N3O/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-5,11,14H,6-9H2
InChIKey
HGVYYGIMDHYGFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.58
TPSA
50.95
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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