Geometry & MOs

Info

ID:	139102
PubChem CID:	52472344
Reduced:	N2O2H23C28 (1)
Stoich.:	A2B2C23D28 (1)
Weight, g/mol:	439.283492
ΔH_f, kcal/mol:	30.9
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.400565
Charge, e:	0

Chem-info

IUPAC name:

N-[(S)-[(3R)-1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)/C=C/2\CN(CC3=C(C4=CC=CC=C4N=C23)C(=O)[O-])CC5=CC=CC=C5

DOS

IR

Vibrations