4-Phenyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine

ID: ALA4746028

PubChem CID: 162647587

Max Phase: Preclinical

Molecular Formula: C21H25N

Molecular Weight: 291.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(C2CCN(C3CCc4ccccc4C3)CC2)cc1

Standard InChI:  InChI=1S/C21H25N/c1-2-6-17(7-3-1)19-12-14-22(15-13-19)21-11-10-18-8-4-5-9-20(18)16-21/h1-9,19,21H,10-16H2

Standard InChI Key:  PZHLMJNGQFKMCF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   27.1599  -14.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1587  -15.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8668  -16.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8650  -14.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5736  -14.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5724  -15.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2786  -16.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9905  -15.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9917  -14.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2810  -14.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7004  -14.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4057  -14.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1123  -14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1185  -13.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4119  -13.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6992  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8287  -13.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5307  -13.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2404  -13.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2459  -12.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5358  -12.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8290  -12.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4746028

   ---

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: 291.44

Molecular Weight (Monoisotopic): 291.1987

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 5.02

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.32

References

1. Temme L,Bechthold E,Schreiber JA,Gawaskar S,Schepmann D,Robaa D,Sippl W,Seebohm G,Wünsch B.  (2020)  Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds.,  190  [PMID:32070917] [10.1016/j.ejmech.2020.112138]

Source

Source(1):

• Scientific Literature