1-[2-(1-Naphthyloxy)ethyl]-4-(4-pyridyl)-piperazine

ID: ALA5289654

Chembl Id: CHEMBL5289654

Max Phase: Preclinical

Molecular Formula: C21H23N3O

Molecular Weight: 333.44

Names and Identifiers

Canonical SMILES:  c1ccc2c(OCCN3CCN(c4ccncc4)CC3)cccc2c1

Standard InChI:  InChI=1S/C21H23N3O/c1-2-6-20-18(4-1)5-3-7-21(20)25-17-16-23-12-14-24(15-13-23)19-8-10-22-11-9-19/h1-11H,12-17H2

Standard InChI Key:  JVLSKMYKWQOOKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289654

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.44

Molecular Weight (Monoisotopic): 333.1841

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 28.60

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 3.34

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.37

References

1. Aranha CMSQ, Reiner-Link D, Leitzbach LR, Lopes FB, Stark H, Fernandes JPS..  (2023)  Multitargeting approaches to cognitive impairment: Synthesis of aryl-alkylpiperazines and assessment at cholinesterases, histamine H₃ and dopamine D₃ receptors.,  78  [PMID:36542960] [10.1016/j.bmc.2022.117132]

Source

Source(1):

• Scientific Literature