tert-Butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate

Introduction

CAS No. :	160296-40-2	MDL No. :	MFCD04114990
Formula :	C17H22FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARCRECZRQVSYIP-UHFFFAOYSA-N
M.W :	307.36	Pubchem ID :	7016484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.27
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0889 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.062 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0305 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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

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