Geometry & MOs

Info

ID:	136437
PubChem CID:	52043115
Reduced:	ClON4C25H27 (1)
Stoich.:	ABC4D25E27 (1)
Weight, g/mol:	414.241962
ΔH_f, kcal/mol:	5.82
Dipole, Da:	7.18
IP(EA), eV:	-8.76(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]-N-(2-ethylphenyl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC(=NC=C2)N3CCC[C@@H](C3)C(=O)NC4=C(C=CC(=C4)Cl)C)C

DOS

IR

Vibrations