tert-Butyl 4-(2-cyanoacetyl)piperidine-1-carboxylate

Introduction

CAS No. :	660406-84-8	MDL No. :	MFCD08059465
Formula :	C13H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSLLBQBSHAGKLC-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	22265410
Synonyms :		Chemical Name :	tert-Butyl 4-(2-cyanoacetyl)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.96
TPSA :	70.4 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.84 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.41 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	4.83 mg/ml ; 0.0191 mol/l
Class :	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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