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CAS 38396-39-3 1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide molecular structure lightbox
CAS RN: 38396-39-3

1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

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  • Product code: LINB845552
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38396-39-3 / 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

Standard CAS: 38396-39-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
38396-39-3
Multi CAS
Yes
Molecular Formula
C18H28N2O
Molecular Weight
288.400000
Exact Mass
288.220164
InChI
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
InChIKey
LEBVLXFERQHONN-UHFFFAOYSA-N

Physical Properties

Melting Point
107 - 108 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
88.67
TPSA
32.34

LogP / Solubility

WLOGP
3.9
MLOGP
3.44
XLogP3
3.4
Consensus LogP
3.58
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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