CAS RN: 3612-18-8
1-Ethyl-4-piperidone
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTE0498
- Purity/Analytical Methods: >98.0%(GC)(T)
3612-18-8 / 1-ethylpiperidin-4-one
Basic Information
CAS
3612-18-8
Multi CAS
Yes
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
InChI
InChI=1S/C7H13NO/c1-2-8-5-3-7(9)4-6-8/h2-6H2,1H3
InChIKey
BDVKAMAALQXGLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.35
TPSA
20.31
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
0.1
Consensus LogP
0.45
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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