[18F]-4-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)piperidine

ID: ALA2203701

Chembl Id: CHEMBL2203701

PubChem CID: 60150624

Max Phase: Preclinical

Molecular Formula: C20H31FN2O

Molecular Weight: 334.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [18F]C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1

Standard InChI:  InChI=1S/C20H31FN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2/i21-1

Standard InChI Key:  DGVKMLVLUHANCZ-GJQNQZCXSA-N

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: 334.48

Molecular Weight (Monoisotopic): 334.2420

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.31

CX LogP: 2.90

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.25

References

1. Selivanova SV, Honer M, Combe F, Isensee K, Stark H, Krämer SD, Schubiger PA, Ametamey SM..  (2012)  Radiofluorinated histamine H₃ receptor antagonist as a potential probe for in vivo PET imaging: radiosynthesis and pharmacological evaluation.,  20  (9): [PMID:22483590] [10.1016/j.bmc.2012.03.024]

Source

Source(1):

• Scientific Literature