tert-Butyl 3-(1H-pyrazol-3-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1188264-16-5	MDL No. :	MFCD13152063
Formula :	C13H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNKABFNMJPBYKN-UHFFFAOYSA-N
M.W :	251.32	Pubchem ID :	63787659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.23
TPSA :	58.22 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.0 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.764 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.584 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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