tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate

Introduction

CAS No. :	205059-24-1	MDL No. :	MFCD04974009
Formula :	C14H27N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMFPSYLOYADSFR-UHFFFAOYSA-N
M.W :	269.38	Pubchem ID :	17750356
Synonyms :		Chemical Name :	tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.23
TPSA :	44.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	3.33 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	7.06 mg/ml ; 0.0262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	4.55 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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