Geometry & MOs

Info

ID:	140412
PubChem CID:	52693798
Reduced:	O3N4C24H39 (1)
Stoich.:	A3B4C24D39 (1)
Weight, g/mol:	469.254084
ΔH_f, kcal/mol:	-104.23
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752322
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC[C@@H](C1)C(=O)NCCC[NH+]2CCN(CC2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations