Geometry & MOs

Info

ID:	133788
PubChem CID:	51589327
Reduced:	FO2N4C22H26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	396.196154
ΔH_f, kcal/mol:	-69.55
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950464
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)C2=CC=CC=[NH+]2)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4F

DOS

IR

Vibrations