Geometry & MOs

Info

ID:	423432
PubChem CID:	135119494
Reduced:	SO2N5C19H25 (1)
Stoich.:	AB2C5D19E25 (1)
Weight, g/mol:	359.209658
ΔH_f, kcal/mol:	-7.78
Dipole, Da:	8.44
IP(EA), eV:	-9.23(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(4-butylbenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C[C@@H]2C[C@@H](C[C@@H]2CC1=O)N(C)CC3=CC(=O)N4C(=N3)SC(=N4)C5CC5

DOS

IR

Vibrations