ID: ALA482398

Max Phase: Preclinical

Molecular Formula: C14H19F3N2

Molecular Weight: 272.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C14H19F3N2/c1-2-6-18-7-9-19(10-8-18)13-5-3-4-12(11-13)14(15,16)17/h3-5,11H,2,6-10H2,1H3

Standard InChI Key:  XDYBLYXOINDZAL-UHFFFAOYSA-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

Properties

Molecular Weight: 272.31

Molecular Weight (Monoisotopic): 272.1500

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 3.69

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -1.94

References

1. Lacivita E, Leopoldo M, De Giorgio P, Berardi F, Perrone R..  (2009)  Determination of 1-aryl-4-propylpiperazine pKa values: the substituent on aryl modulates basicity.,  17  (3): [PMID:19121584] [10.1016/j.bmc.2008.12.015]

2. Pettersson F, Svensson P, Waters S, Waters N, Sonesson C..  (2013)  Synthesis, pharmacological evaluation and QSAR modeling of mono-substituted 4-phenylpiperidines and 4-phenylpiperazines.,  62  [PMID:23353756] [10.1016/j.ejmech.2012.12.031]

Source

Source(1):

• Scientific Literature