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CAS 116248-07-8 6-(4-oxopiperidin-1-yl)pyridine-3-carbonitrile molecular structure lightbox
CAS RN: 116248-07-8

6-(4-oxopiperidin-1-yl)pyridine-3-carbonitrile

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  • Product code: starshine_CAS116248-07-8
  • Purity/Analytical Methods: >99.0%
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116248-07-8 / 6-(4-oxopiperidin-1-yl)pyridine-3-carbonitrile

6-(4-oxopiperidin-1-yl)pyridine-3-carbonitrile | MFCD09950731 | 3-Pyridinecarbonitrile, 6-(4-oxo-1-piperidinyl)-

Standard CAS: 116248-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116248-07-8
Multi CAS
No
Molecular Formula
C11H11N3O
Molecular Weight
201.220000
Exact Mass
201.090212
SMILES
C1CN(CCC1=O)C2=NC=C(C=C2)C#N
InChI
InChI=1S/C11H11N3O/c12-7-9-1-2-11(13-8-9)14-5-3-10(15)4-6-14/h1-2,8H,3-6H2
InChIKey
QLKYOINYKWSUIO-UHFFFAOYSA-N
Synonyms
6-(4-oxopiperidin-1-yl)pyridine-3-carbonitrile MFCD09950731 3-Pyridinecarbonitrile, 6-(4-oxo-1-piperidinyl)- SCHEMBL7493026 AKOS000196874

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.41
TPSA
56.99

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
0.5
Consensus LogP
0.87
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.02
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)
-3.15

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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