Geometry & MOs

Info

ID:	182086
PubChem CID:	76839725
Reduced:	F2O2N4C31H36 (1)
Stoich.:	A2B2C4D31E36 (1)
Weight, g/mol:	490.224341
ΔH_f, kcal/mol:	-126.36
Dipole, Da:	2.34
IP(EA), eV:	-8.37(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(=O)NCC(C1CCN(CC1)C(=O)C=CC2=CC(=CC(=C2)F)F)N3CCC(CC3)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations