Geometry & MOs

Info

ID:	181237
PubChem CID:	76719766
Reduced:	F3O3N4C28H31 (1)
Stoich.:	A3B3C4D28E31 (1)
Weight, g/mol:	460.247441
ΔH_f, kcal/mol:	-172.65
Dipole, Da:	3.48
IP(EA), eV:	-8.1(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(4H-pyrazol-3-yl)ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2CCN(C(C2)CC3=CC=CC=C3)C(=O)CC4=NC(=NC4)C(F)(F)F)OC5CCC5

DOS

IR

Vibrations