CAS RN: 24686-78-0
1-Benzoyl-4-piperidone
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTB3778
- Purity/Analytical Methods: >97.0%(GC)
24686-78-0 / 1-benzoylpiperidin-4-one
Basic Information
CAS
24686-78-0
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
SMILES
C1CN(CCC1=O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
NZAXGZYPZGEVBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.59
TPSA
37.38
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
0.8
Consensus LogP
1.2
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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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2,2,6,6-Tetramethyl-4-piperidone
- CAS RN: 826-36-8
- Product Code: ICTT1424
- Purity/Analytical method: >98.0%(GC)(T)
