Geometry & MOs

Info

ID:	71758
PubChem CID:	48415333
Reduced:	OCl2N2C17H20 (1)
Stoich.:	AB2C2D17E20 (1)
Weight, g/mol:	327.20591
ΔH_f, kcal/mol:	2.94
Dipole, Da:	1.89
IP(EA), eV:	-8.92(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCC2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations