1-acetylpiperidine-4-carboxamide

• ChemBase ID: 267982
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1(C(=O)C)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H14N2O2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3,(H2,9,12)
• InChIKey: NWZYRRPOEASODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-acetylpiperidine-4-carboxamide
• Synonyms: 1-acetylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD02029734
• PubChem SID: 164323892
• PubChem CID: 18474173

CALCULATED PROPERTIES

• Acid pKa: 16.349216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3167692
• LogD (pH = 7.4): -1.3167682
• Log P: -1.3167682
• Molar Refractivity: 44.4634 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: 177 - 179°C
• Hydrophobicity(logP): -2.456

Product Information

• Purity: 95%