1-Methyl-4-(3-phenoxy-propyl)-piperazine

ID: ALA347254

PubChem CID: 12730764

Max Phase: Preclinical

Molecular Formula: C14H22N2O

Molecular Weight: 234.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOc2ccccc2)CC1

Standard InChI:  InChI=1S/C14H22N2O/c1-15-9-11-16(12-10-15)8-5-13-17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3

Standard InChI Key:  GQQSQIJENQRBBW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0833   -1.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  1  1  0
  6  1  1  0
  7  1  1  0
  8 10  1  0
  9  7  1  0
 10 12  1  0
 11  2  1  0
 12  9  1  0
 13  8  2  0
 14  8  1  0
 15 13  1  0
 16 14  2  0
 17 16  1  0
  2  3  1  0
 17 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA347254

   1-Methyl-4-(3-phenoxypropyl)piperazine

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: 234.34

Molecular Weight (Monoisotopic): 234.1732

AlogP: 1.70

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.13

CX LogP: 1.74

CX LogD: 0.94

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: -1.37

References

1. Glennon RA, Salley JJ, Steinsland OS, Nelson S..  (1981)  Synthesis and evaluation of novel alkylpiperazines as potential dopamine antagonists.,  24  (6): [PMID:7252977] [10.1021/jm00138a007]

Source

Source(1):

• Scientific Literature