4-benzylidene-1,1-diethylpiperidinium iodide

ID: ALA3746754

PubChem CID: 127039256

Max Phase: Preclinical

Molecular Formula: C16H24IN

Molecular Weight: 230.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[N+]1(CC)CCC(=Cc2ccccc2)CC1.[I-]

Standard InChI:  InChI=1S/C16H24N.HI/c1-3-17(4-2)12-10-16(11-13-17)14-15-8-6-5-7-9-15;/h5-9,14H,3-4,10-13H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  AEQFQMAQRHOBFK-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.0631   -0.7297    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  5  3  1  0
  2  4  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  3 11  1  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
 12 13  1  0
  9 12  2  0
M  CHG  2   1  -1   3   1
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: 230.38

Molecular Weight (Monoisotopic): 230.1903

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.87

CX LogD: -0.87

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 0.04

References

1. Quadri M, Papke RL, Horenstein NA..  (2016)  Dissection of N,N-diethyl-N'-phenylpiperazines as α7 nicotinic receptor silent agonists.,  24  (2): [PMID:26707847] [10.1016/j.bmc.2015.12.017]

Source

Source(1):

• Scientific Literature