ID: ALA480434

Max Phase: Preclinical

Molecular Formula: C14H19N3

Molecular Weight: 229.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCN(c2cccc(C#N)c2)CC1

Standard InChI:  InChI=1S/C14H19N3/c1-2-6-16-7-9-17(10-8-16)14-5-3-4-13(11-14)12-15/h3-5,11H,2,6-10H2,1H3

Standard InChI Key:  PZPVLBXASPDCHR-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: 229.33

Molecular Weight (Monoisotopic): 229.1579

AlogP: 2.09

#Rotatable Bonds: 3

Polar Surface Area: 30.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.34

CX LogP: 2.66

CX LogD: 1.68

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -2.08

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