Geometry & MOs

Info

ID:	164539
PubChem CID:	74414443
Reduced:	FO2N4C22H27 (1)
Stoich.:	AB2C4D22E27 (1)
Weight, g/mol:	421.260351
ΔH_f, kcal/mol:	-78.44
Dipole, Da:	7.24
IP(EA), eV:	-9.05(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)C(=O)N2CCC(C(C2)O)N3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations