Geometry & MOs

Info

ID:	175291
PubChem CID:	75879973
Reduced:	O2N4C27H35 (1)
Stoich.:	A2B4C27D35 (1)
Weight, g/mol:	446.268176
ΔH_f, kcal/mol:	-23.42
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.140974
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

Drug info:

PubChemData

Smile

CC1CCC[NH+](C1)CC2=CC=C(C=C2)CNC(=O)CCC(=O)N3CCC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations