2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 256813
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: N1(c2nccc(C#N)c2)CCN(C(=O)C)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H14N4O/c1-10(17)15-4-6-16(7-5-15)12-8-11(9-13)2-3-14-12/h2-3,8H,4-7H2,1H3
• InChIKey: VQKPYKKEBRBJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(4-acetylpiperazin-1-yl)isonicotinonitrile

Database IDs

• MDL Number: MFCD09950750
• PubChem SID: 164312723
• PubChem CID: 24710920

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38800228
• LogD (pH = 7.4): 0.38818258
• Log P: 0.38818488
• Molar Refractivity: 64.6861 cm^3
• Polarizability: 23.943958 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -1.349

Product Information

• Purity: 95%