1-(3-Fluoro-pyridin-2-yl)-4-methyl-piperazine

ID: ALA280514

Chembl Id: CHEMBL280514

Cas Number: 85386-90-9

PubChem CID: 13298530

Max Phase: Preclinical

Molecular Formula: C10H14FN3

Molecular Weight: 195.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ncccc2F)CC1

Standard InChI:  InChI=1S/C10H14FN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3

Standard InChI Key:  KZNJAAWCEFRAPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA280514

   1-(3-Fluoropyridin-2-yl)-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: 195.24

Molecular Weight (Monoisotopic): 195.1172

AlogP: 0.97

#Rotatable Bonds: 1

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 1.45

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -1.86

References

1. Saari WS, Halczenko W, Huff JR, Guare JP, Hunt CA, Randall WC, Lotti VJ, Yarbrough GG..  (1984)  Adrenoceptor and tetrabenazine antagonism activities of some pyridinyltetrahydropyridines.,  27  (9): [PMID:6088770] [10.1021/jm00375a017]

2. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]

Source

Source(1):

• Scientific Literature