Geometry & MOs

Info

ID:	417605
PubChem CID:	135102220
Reduced:	N2O4C23H30 (1)
Stoich.:	A2B4C23D30 (1)
Weight, g/mol:	381.130026
ΔH_f, kcal/mol:	-120.39
Dipole, Da:	4.11
IP(EA), eV:	-8.99(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-3-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(OC(=C1)COC2=CC=CC=C2)C(=O)N3CC[C@]4(CCCN([C@@H]4C3)C)CO

DOS

IR

Vibrations