4-Benzyl-1-(indan-2-yl)piperidine

ID: ALA4758763

PubChem CID: 162658229

Max Phase: Preclinical

Molecular Formula: C21H25N

Molecular Weight: 291.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(C3Cc4ccccc4C3)CC2)cc1

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

Standard InChI Key:  QYTGAJIAOUJEBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   17.4361   -9.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350  -10.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1472  -11.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1454   -9.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8586   -9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8570  -10.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6419  -11.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1304  -10.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6446   -9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9517  -10.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3549  -11.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1726  -11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5906  -10.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1805   -9.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3566   -9.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4119  -10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8174   -9.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6339   -9.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0434   -8.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6329   -8.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8128   -8.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4110   -8.9802    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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 17 16  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:

   

   ALA4758763

   ---

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: 4.11

#Rotatable Bonds: 3

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: 9.94

CX LogP: 5.02

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

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