1-[3-(2-Chloro-phenyl)-propyl]-4-methyl-piperazine

ID: ALA414453

PubChem CID: 12730771

Max Phase: Preclinical

Molecular Formula: C14H21ClN2

Molecular Weight: 252.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCc2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C14H21ClN2/c1-16-9-11-17(12-10-16)8-4-6-13-5-2-3-7-14(13)15/h2-3,5,7H,4,6,8-12H2,1H3

Standard InChI Key:  XTNFOJGOCXJRHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0500   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  4  1  0
  4 13  1  0
  5  7  1  0
  6  8  1  0
  7  1  1  0
  8  1  1  0
  9  3  1  0
 10  1  1  0
 11  2  1  0
 12 10  1  0
 13 12  1  0
 14  3  2  0
 15  4  2  0
 16 15  1  0
 17 16  2  0
  2  5  1  0
 17 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA414453

   1-[3-(2-Chlorophenyl)propyl]-4-methylpiperazine

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: 252.79

Molecular Weight (Monoisotopic): 252.1393

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.95

CX LogP: 3.10

CX LogD: 2.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.59

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