Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Introduction

CAS No. :	1454-53-1	MDL No. :	MFCD00012800
Formula :	C15H20ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPFMNHZRNXPYBG-UHFFFAOYSA-N
M.W :	297.78	Pubchem ID :	102623
Synonyms :		Chemical Name :	Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.01
TPSA :	46.61 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.209 mg/ml ; 0.000703 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.224 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0638 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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