Geometry & MOs

Info

ID:	71678
PubChem CID:	48415192
Reduced:	O2N3C21H27 (1)
Stoich.:	A2B3C21D27 (1)
Weight, g/mol:	403.192963
ΔH_f, kcal/mol:	-14.27
Dipole, Da:	2.89
IP(EA), eV:	-9.01(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)CCC3=CC=CC=C3

DOS

IR

Vibrations