Geometry & MOs

Info

ID:	141051
PubChem CID:	52810084
Reduced:	O2N3C22H36 (1)
Stoich.:	A2B3C22D36 (1)
Weight, g/mol:	302.247047
ΔH_f, kcal/mol:	-88.13
Dipole, Da:	7.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755713
Charge, e:	0

Chem-info

IUPAC name:

1-[[(3S)-1-propylpiperidin-3-yl]methyl]-4-pyridin-2-ylpiperazine

Drug info:

PubChemData

Smile

CCCCCCNC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NCC2=CC=CC=C2

DOS

IR

Vibrations