1-(5-(naphthalen-1-yloxy)pentyl)piperidine

ID: ALA4126145

Chembl Id: CHEMBL4126145

PubChem CID: 2232766

Max Phase: Preclinical

Molecular Formula: C20H27NO

Molecular Weight: 297.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(OCCCCCN3CCCCC3)cccc2c1

Standard InChI:  InChI=1S/C20H27NO/c1-5-14-21(15-6-1)16-7-2-8-17-22-20-13-9-11-18-10-3-4-12-19(18)20/h3-4,9-13H,1-2,5-8,14-17H2

Standard InChI Key:  DEUUWOFZDIJGPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126145

   1-(5-Naphthalen-1-yloxypentyl)piperidine

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: 297.44

Molecular Weight (Monoisotopic): 297.2093

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 4.70

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.85

References

1. Łażewska D, Kaleta M, Hagenow S, Mogilski S, Latacz G, Karcz T, Lubelska A, Honkisz E, Handzlik J, Reiner D, Satała G, Filipek B, Stark H, Kieć-Kononowicz K..  (2018)  Novel naphthyloxy derivatives - Potent histamine H3 receptor ligands. Synthesis and pharmacological evaluation.,  26  (9): [PMID:29681486] [10.1016/j.bmc.2018.04.023]

Source

Source(1):

• Scientific Literature