Geometry & MOs

Info

ID:	136850
PubChem CID:	52112114
Reduced:	N4C28H31 (1)
Stoich.:	A4B28C31 (1)
Weight, g/mol:	422.247047
ΔH_f, kcal/mol:	85.7
Dipole, Da:	2.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.061419
Charge, e:	0

Chem-info

IUPAC name:

2-(4-benzylpiperidin-1-yl)-N-[(1R)-1-phenylethyl]quinazolin-4-amine

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)NC2=[NH+]C(=NC3=CC=CC=C32)N4CCC(CC4)CC5=CC=CC=C5

DOS

IR

Vibrations