Geometry & MOs

Info

ID:	434328
PubChem CID:	135174692
Reduced:	SF3N8O8C45H45 (1)
Stoich.:	AB3C8D8E45F45 (1)
Weight, g/mol:	225.184112
ΔH_f, kcal/mol:	-323.31
Dipole, Da:	6.86
IP(EA), eV:	-8.33(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-one

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CC=C(C=C5)N6CCN(CC6)CCOCCOC7=CC8=C(C=C7)C(=O)N(C8=O)C9CCC(=O)NC9)F

DOS

IR

Vibrations