Geometry & MOs

Info

ID:	139204
PubChem CID:	52491103
Reduced:	N2O2C26H35 (1)
Stoich.:	A2B2C26D35 (1)
Weight, g/mol:	395.232125
ΔH_f, kcal/mol:	-68.47
Dipole, Da:	2.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132288
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-3-methylpiperidin-1-yl]-[1-(1-methyl-3-pyridin-4-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C(=O)CCCC(=O)NCC2=CC=C(C=C2)C[NH+]3CCCC3)C

DOS

IR

Vibrations