Geometry & MOs

Info

ID:	65296
PubChem CID:	29211945
Reduced:	O3N4C23H25 (1)
Stoich.:	A3B4C23D25 (1)
Weight, g/mol:	404.184841
ΔH_f, kcal/mol:	-8.97
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.119504
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-4-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)NC2=CC=CC(=C2)C3=CC=NN3)CC4=C5C(=CC=C4)OCO5

DOS

IR

Vibrations