3-((3-(4-methylbenzyl)piperidin-3-yl)methoxy)pyridine

ID: ALA4540765

PubChem CID: 155550130

Max Phase: Preclinical

Molecular Formula: C19H24N2O

Molecular Weight: 296.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CC2(COc3cccnc3)CCCNC2)cc1

Standard InChI:  InChI=1S/C19H24N2O/c1-16-5-7-17(8-6-16)12-19(9-3-11-21-14-19)15-22-18-4-2-10-20-13-18/h2,4-8,10,13,21H,3,9,11-12,14-15H2,1H3

Standard InChI Key:  HADNUCXDLATYFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   22.1715  -14.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1715  -14.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8809  -15.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5862  -14.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5862  -14.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8809  -13.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0321  -13.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0310  -14.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7432  -14.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4570  -14.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4541  -13.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7414  -13.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1644  -13.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8731  -12.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2926  -12.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2979  -13.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0127  -14.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7216  -13.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7112  -12.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9958  -12.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3226  -14.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  6  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540765

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.41

Molecular Weight (Monoisotopic): 296.1889

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 34.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.71

CX LogP: 3.33

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -0.30

References

1. Yang X, Shen J, Jiang L, Li W, Yu M, Pan G, Yan Y, Zhang C, Jia W, Xiao L, Yu H, Chen H, Zheng Y, Yu L, Xie Q, Zhou L, Shao L..  (2018)  Discovery, cocrystallization and biological evaluation of novel piperidine derivatives as high affinity Ls-AChBP ligands possessing α7 nAChR activities.,  160  [PMID:30317024] [10.1016/j.ejmech.2018.09.073]

Source

Source(1):

• Scientific Literature