Geometry & MOs

Info

ID:	43526
PubChem CID:	10321423
Reduced:	O7H24C26 (1)
Stoich.:	A7B24C26 (1)
Weight, g/mol:	448.208611
ΔH_f, kcal/mol:	-198.85
Dipole, Da:	2.96
IP(EA), eV:	-9.67(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyridin-3-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O[C@H]3[C@H]4[C@H](C=CC(=O)O4)O[C@@H]3C5=CC=CC=C5)O

DOS

IR

Vibrations