Geometry & MOs

Info

ID:	317514
PubChem CID:	126640222
Reduced:	O3N4C28H38 (1)
Stoich.:	A3B4C28D38 (1)
Weight, g/mol:	504.310041
ΔH_f, kcal/mol:	-94.21
Dipole, Da:	6.06
IP(EA), eV:	-8.67(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCC1=CN=C(N=C1)N2CCC(CC2)COC3=CC=C(C=C3)C4=CCC(CC4)C(=O)N[C@H](C)CO

DOS

IR

Vibrations