1-Boc-N-methoxy-N-methylpiperidine-3-carboxamide

Introduction

CAS No. :	189442-78-2	MDL No. :	MFCD03069732
Formula :	C13H24N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NQGXVXHYGRAABB-UHFFFAOYSA-N
M.W :	272.34	Pubchem ID :	22248320
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.19
TPSA :	59.08 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	4.01 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	3.1 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	23.0 mg/ml ; 0.0843 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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