5-acetamidopiperidine-3-carboxamide

• ChemBase ID: 240907
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: C1(C(=O)N)CC(NC(=O)C)CNC1
• Canonical SMILES: CC(=O)NC1CNCC(C1)C(=O)N
• InChI: InChI=1S/C8H15N3O2/c1-5(12)11-7-2-6(8(9)13)3-10-4-7/h6-7,10H,2-4H2,1H3,(H2,9,13)(H,11,12)
• InChIKey: BOJCINJRRYTLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamidopiperidine-3-carboxamide
• IUPAC Traditional name: 5-acetamidopiperidine-3-carboxamide
• Synonyms: 5-acetamidopiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD22578453
• PubChem SID: 164296817
• PubChem CID: 71756655

CALCULATED PROPERTIES

• Acid pKa: 15.627007
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.1107206
• LogD (pH = 7.4): -3.5604107
• Log P: -2.1337419
• Molar Refractivity: 47.2063 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.068

Product Information

• Purity: 95%