CAS RN: 85704-16-1
1-(1-BENZYL-PIPERIDIN-4-YL)-PROPAN-2-ONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS85704-16-1
- Purity/Analytical Methods: >99.0%
85704-16-1 / 1-(1-benzylpiperidin-4-yl)propan-2-one
Basic Information
CAS
85704-16-1
Multi CAS
No
Molecular Formula
C15H21NO
Molecular Weight
231.330000
Exact Mass
231.162314
InChI
InChI=1S/C15H21NO/c1-13(17)11-14-7-9-16(10-8-14)12-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3
InChIKey
KPGKLICEYBMSSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.74
TPSA
20.31
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.2
Consensus LogP
2.54
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
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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