[11C]-1-[2-(4-Methoxyphenyl)phenyl]piperazine

ID: ALA2413450

PubChem CID: 57328052

Max Phase: Preclinical

Molecular Formula: C17H20N2O

Molecular Weight: 268.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]Oc1ccc(-c2ccccc2N2CCNCC2)cc1

Standard InChI:  InChI=1S/C17H20N2O/c1-20-15-8-6-14(7-9-15)16-4-2-3-5-17(16)19-12-10-18-11-13-19/h2-9,18H,10-13H2,1H3/i1-1

Standard InChI Key:  GJCDKKZASRZMHC-BJUDXGSMSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   12.3644   -8.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0746   -8.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783   -8.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -9.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532  -10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -9.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607   -8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463   -8.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -8.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2534   -7.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678   -7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356   -9.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392  -10.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285  -10.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9141  -11.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104  -10.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -9.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034  -12.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890  -12.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 16 19  1  0
  8 13  1  0
  1  7  1  0
M  ISO  1  20  11
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.36

Molecular Weight (Monoisotopic): 268.1576

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 24.50

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.87

CX LogP: 3.03

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -0.53

References

1. Shimoda Y, Yui J, Xie L, Fujinaga M, Yamasaki T, Ogawa M, Nengaki N, Kumata K, Hatori A, Kawamura K, Zhang MR..  (2013)  Synthesis and evaluation of 1-[2-(4-[(11)C]methoxyphenyl)phenyl]piperazine for imaging of the serotonin 5-HT7 receptor in the rat brain.,  21  (17): [PMID:23830697] [10.1016/j.bmc.2013.06.020]

Source

Source(1):

• Scientific Literature