(S)-3-((3-fluoro-4-methoxybenzyl)oxy)-1-(4-methylbenzyl)piperidine

ID: ALA5287836

Chembl Id: CHEMBL5287836

Max Phase: Preclinical

Molecular Formula: C21H26FNO2

Molecular Weight: 343.44

Names and Identifiers

Canonical SMILES:  COc1ccc(CO[C@H]2CCCN(Cc3ccc(C)cc3)C2)cc1F

Standard InChI:  InChI=1S/C21H26FNO2/c1-16-5-7-17(8-6-16)13-23-11-3-4-19(14-23)25-15-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/t19-/m0/s1

Standard InChI Key:  BXHPZOSDEOGGRA-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5287836

   ---

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: 343.44

Molecular Weight (Monoisotopic): 343.1948

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 21.70

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 4.56

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.32

References

1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature