N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]acetamide

• ChemBase ID: 274475
• Molecular Formular: C9H18N4O2
• Molecular Mass: 214.26482
• Monoisotopic Mass: 214.14297584
• SMILES: C1(/C(=N/O)/N)(NC(=O)C)CCN(CC1)C
• Canonical SMILES: O/N=C(/C1(CCN(CC1)C)NC(=O)C)\N
• InChI: InChI=1S/C9H18N4O2/c1-7(14)11-9(8(10)12-15)3-5-13(2)6-4-9/h15H,3-6H2,1-2H3,(H2,10,12)(H,11,14)
• InChIKey: FACHJLNJAIQDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]acetamide
• IUPAC Traditional name: N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]acetamide
• Synonyms: N-[4-(N'-hydroxycarbamimidoyl)-1-methylpiperidin-4-yl]acetamide

Database IDs

• MDL Number: MFCD12794054
• PubChem SID: 164330385
• PubChem CID: 54593183

CALCULATED PROPERTIES

• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.330828
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.649077
• LogD (pH = 7.4): -2.864468
• Log P: -1.9425569
• Molar Refractivity: 56.7041 cm^3
• Polarizability: 21.913576 Å^3

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -1.475

Product Information

• Purity: 95%