Geometry & MOs

Info

ID:	417627
PubChem CID:	135102325
Reduced:	O2N3C21H29 (1)
Stoich.:	A2B3C21D29 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-44.05
Dipole, Da:	3.99
IP(EA), eV:	-8.62(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-3-hydroxy-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)CC3=NC4=C(C=CC=C4OC)C=C3)CO

DOS

IR

Vibrations