Geometry & MOs

Info

ID:	415241
PubChem CID:	135088233
Reduced:	ClN2O2C20H29 (1)
Stoich.:	AB2C2D20E29 (1)
Weight, g/mol:	395.232125
ΔH_f, kcal/mol:	-89.22
Dipole, Da:	8.11
IP(EA), eV:	-8.69(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]methyl]phenyl]-piperidin-1-ylmethanone

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)CN(C)[C@@H]2C[C@@H]3CC(=O)N(C[C@@H]3C2)C)Cl

DOS

IR

Vibrations