Geometry & MOs

Info

ID:	71646
PubChem CID:	48415152
Reduced:	OSN4C23H24 (1)
Stoich.:	ABC4D23E24 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	113.99
Dipole, Da:	3.8
IP(EA), eV:	-8.74(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CN(N=C2C3=CC=CS3)CC4=CC=CC=C4

DOS

IR

Vibrations