Geometry & MOs

Info

ID:

322841

PubChem CID:

126671384

Reduced:

S2N9O9C57H69 (1)

Stoich.:

A2B9C9D57E69 (1)

Weight, g/mol:

363.256215

ΔHf, kcal/mol:

-269.53

Dipole, Da:

7.21

IP(EA), eV:

 -8.63(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]-4-methylpiperidine

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=CC=C4)C5=CC=C(C=C5)OCCCOCCOC6=C(C=CC(=C6)C7=C(N=CS7)C)CNC(=O)[C@@H]8C[C@H](CN8C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)C

DOS

IR

Vibrations