N-(1-Acetylpiperidin-4-yl)-4-fluorobenzamide

Introduction

CAS No. :	283167-06-6	MDL No. :	MFCD09832545
Formula :	C14H17FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBHVOHJOTMCSBQ-UHFFFAOYSA-N
M.W :	264.30	Pubchem ID :	9816738
Synonyms :		Chemical Name :	N-(1-Acetylpiperidin-4-yl)-4-fluorobenzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.14
TPSA :	49.41 Ų

Pharmacokinetics

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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.33 mg/ml ; 0.00503 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.71 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0819 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P332+P313-P362	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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