1-acetylpiperidine-3-carboxamide

• ChemBase ID: 265436
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1(C(=O)C)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H14N2O2/c1-6(11)10-4-2-3-7(5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)
• InChIKey: MIFWTSLDLPGOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-acetylpiperidine-3-carboxamide
• Synonyms: 1-acetylpiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD11643141
• PubChem SID: 164321346
• PubChem CID: 20754739

CALCULATED PROPERTIES

• Acid pKa: 16.329966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1608615
• LogD (pH = 7.4): -1.1608607
• Log P: -1.1608607
• Molar Refractivity: 44.3094 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -1.17

Product Information

• Purity: 95%