Geometry & MOs

Info

ID:

161722

PubChem CID:

57392428

Reduced:

N4O17C63H100 (1)

Stoich.:

A4B17C63D100 (1)

Weight, g/mol:

461.22339

ΔHf, kcal/mol:

-776.34

Dipole, Da:

10.81

IP(EA), eV:

 -8.57(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)-(2,6-dimethylpyridin-4-yl)methyl]-3-(4-phenylpiperidin-1-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CCN3CCN(CC3)CCCC4=CC5=C(C=C4)N(C=C(C5=O)C(=O)OCC)C6CC6)(C)OC)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations