2-((3-(3-chlorobenzyl)piperidin-3-yl)methoxy)pyridine

ID: ALA4520291

PubChem CID: 155542094

Max Phase: Preclinical

Molecular Formula: C18H21ClN2O

Molecular Weight: 316.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(CC2(COc3ccccn3)CCCNC2)c1

Standard InChI:  InChI=1S/C18H21ClN2O/c19-16-6-3-5-15(11-16)12-18(8-4-9-20-13-18)14-22-17-7-1-2-10-21-17/h1-3,5-7,10-11,20H,4,8-9,12-14H2

Standard InChI Key:  NUODWARHHUVTFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.6721   -5.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721   -5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3847   -6.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0932   -5.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0932   -5.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3847   -4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5231   -4.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -5.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2374   -5.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9544   -5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9515   -4.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2356   -4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650   -4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0838   -3.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8028   -3.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081   -4.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5261   -5.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2382   -4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277   -3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5091   -3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -4.2570    0.0000 Cl  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
  7 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520291

   ---

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: 316.83

Molecular Weight (Monoisotopic): 316.1342

AlogP: 3.73

#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: 9.69

CX LogP: 4.01

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.75

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