1-(3-nitrobenzyl)piperazine

ID: ALA3908138

Chembl Id: CHEMBL3908138

Cas Number: 203047-37-4

PubChem CID: 876843

Max Phase: Preclinical

Molecular Formula: C11H15N3O2

Molecular Weight: 221.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(CN2CCNCC2)c1

Standard InChI:  InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2

Standard InChI Key:  NPEYPFYIBGIHQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3908138

   1-(3-Nitrobenzyl)piperazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.26

Molecular Weight (Monoisotopic): 221.1164

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 58.41

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 1.32

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -1.92

References

1.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(1):

• Patent Bioactivity Data