Geometry & MOs

Info

ID:	140813
PubChem CID:	52766336
Reduced:	O2N4C28H39 (1)
Stoich.:	A2B4C28D39 (1)
Weight, g/mol:	462.299476
ΔH_f, kcal/mol:	-44.22
Dipole, Da:	4.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752398
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)N4CC[NH+](CC4)C(C)C)C

DOS

IR

Vibrations