1-(tert-Butyl)-4,4-diphenylpiperidine

Introduction

CAS No. :	57982-78-2	MDL No. :	MFCD00866585
Formula :	C21H27N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIHLUZAFSSMXHQ-UHFFFAOYSA-N
M.W :	293.45	Pubchem ID :	68778
Synonyms :		Chemical Name :	1-(tert-Butyl)-4,4-diphenylpiperidine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.97
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	4.56

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00228 mg/ml ; 0.00000777 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00319 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000435 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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