N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 57266
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(N2CCC(NC(=O)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C13H16N4O/c1-10(18)16-12-4-7-17(8-5-12)13-11(9-14)3-2-6-15-13/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,18)
• InChIKey: VNMOPYDCRCHUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]acetamide
• Synonyms: N-[1-(3-Cyanopyridin-2-yl)piperidin-4-yl]acetamide

Database IDs

• MDL Number: MFCD12198099
• PubChem SID: 162062029
• PubChem CID: 46779832

CALCULATED PROPERTIES

• Acid pKa: 14.370884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34326625
• LogD (pH = 7.4): 0.34418362
• Log P: 0.34419537
• Molar Refractivity: 69.1904 cm^3
• Polarizability: 25.7825 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false