Geometry & MOs

Info

ID:	68591
PubChem CID:	46508714
Reduced:	F2O3N4H18C23 (1)
Stoich.:	A2B3C4D18E23 (1)
Weight, g/mol:	360.195011
ΔH_f, kcal/mol:	-96.77
Dipole, Da:	6.65
IP(EA), eV:	-9.37(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NC2=C(C=CC=N2)C(=O)OCC(=O)N(CCC#N)C3=CC=CC=C3F)F

DOS

IR

Vibrations