tert-Butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	1170424-76-6	MDL No. :	MFCD04972586
Formula :	C17H27ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXUOWEAWDJQIBX-UHFFFAOYSA-N
M.W :	326.86	Pubchem ID :	44119156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.65
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0415 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0267 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0188 mg/ml ; 0.0000575 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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