N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide

• ChemBase ID: 128840
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: Cc1cc(ccc1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
• InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide
• IUPAC Traditional name: N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide
• Synonyms: PD-168,077

Database IDs

• PubChem SID: 162223144
• PubChem CID: 3645619
• CHEMBL: 45244
• Wikipedia Title: PD-168,077

CALCULATED PROPERTIES

• Acid pKa: 14.893273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.062537
• LogD (pH = 7.4): 3.280441
• Log P: 3.284065
• Molar Refractivity: 100.1731 cm^3
• Polarizability: 37.497894 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true