Geometry & MOs

Info

ID:	335944
PubChem CID:	127254951
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	-34.82
Dipole, Da:	4.13
IP(EA), eV:	-8.2(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-benzylpiperidin-1-yl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione

Drug info:

PubChemData

Smile

COC1=C(C=C2C(CCC2=C1)NC(=O)CC3=CSC(=N3)C4=CC=CC=N4)OC

DOS

IR

Vibrations