N-(cyanomethyl)-2-(4-oxopiperidin-1-yl)acetamide

• ChemBase ID: 263894
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: N#CCNC(=O)CN1CCC(=O)CC1
• Canonical SMILES: N#CCNC(=O)CN1CCC(=O)CC1
• InChI: InChI=1S/C9H13N3O2/c10-3-4-11-9(14)7-12-5-1-8(13)2-6-12/h1-2,4-7H2,(H,11,14)
• InChIKey: WGGPDVAYEPRNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)-2-(4-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-(cyanomethyl)-2-(4-oxopiperidin-1-yl)acetamide
• Synonyms: N-(cyanomethyl)-2-(4-oxopiperidin-1-yl)acetamide

Database IDs

• MDL Number: MFCD09940107
• PubChem SID: 164319804
• PubChem CID: 24701057

CALCULATED PROPERTIES

• Acid pKa: 8.300678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4923503
• LogD (pH = 7.4): -1.4436162
• Log P: -1.3962183
• Molar Refractivity: 50.3309 cm^3
• Polarizability: 19.286402 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -1.034

Product Information

• Purity: 95%