4-Benzy1-1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine

ID: ALA4740593

PubChem CID: 162645166

Max Phase: Preclinical

Molecular Formula: C22H27N

Molecular Weight: 305.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(C3CCc4ccccc4C3)CC2)cc1

Standard InChI:  InChI=1S/C22H27N/c1-2-6-18(7-3-1)16-19-12-14-23(15-13-19)22-11-10-20-8-4-5-9-21(20)17-22/h1-9,19,22H,10-17H2

Standard InChI Key:  VFXPONVZYRUQFR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   28.1215  -20.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1204  -21.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8284  -21.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8266  -20.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5352  -20.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5341  -21.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2403  -21.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9522  -21.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9533  -20.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2426  -20.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6620  -20.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3674  -20.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0739  -20.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0801  -19.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3736  -18.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6608  -19.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7904  -18.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4955  -19.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4876  -20.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1919  -20.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9031  -20.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9056  -19.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2006  -18.9860    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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740593

   ---

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: 305.46

Molecular Weight (Monoisotopic): 305.2143

AlogP: 4.50

#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: 10.08

CX LogP: 5.46

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.21

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