Geometry & MOs

Info

ID:	242772
PubChem CID:	99206181
Reduced:	N3O3C21H31 (1)
Stoich.:	A3B3C21D31 (1)
Weight, g/mol:	463.294725
ΔH_f, kcal/mol:	-130.2
Dipole, Da:	4.2
IP(EA), eV:	-8.87(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)CCNC(=O)[C@@H]2CCCN2C(=O)C3=CC=CC=C3O)C

DOS

IR

Vibrations