1-(4-(3-(Piperidin-1-yl)propoxy)benzyl)piperidine

Introduction

CAS No. :	398473-34-2	MDL No. :	MFCD05974930
Formula :	C20H32N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTKHFRNHJULJKT-UHFFFAOYSA-N
M.W :	316.48	Pubchem ID :	2766326
Synonyms :		Chemical Name :	1-(4-(3-(Piperidin-1-yl)propoxy)benzyl)piperidine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.98
TPSA :	15.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.3
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0369 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0463 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00206 mg/ml ; 0.00000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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