N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide

• ChemBase ID: 239987
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: C1(N2CCN(c3nccc(c3)C)CC2)(/C(=N/O)/N)CCN(CC1)C
• Canonical SMILES: O/N=C(/C1(CCN(CC1)C)N1CCN(CC1)c1nccc(c1)C)\N
• InChI: InChI=1S/C17H28N6O/c1-14-3-6-19-15(13-14)22-9-11-23(12-10-22)17(16(18)20-24)4-7-21(2)8-5-17/h3,6,13,24H,4-5,7-12H2,1-2H3,(H2,18,20)
• InChIKey: SGAFYHBGRFBIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide
• IUPAC Traditional name: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide
• Synonyms: N'-hydroxy-1-methyl-4-[4-(4-methylpyridin-2-yl)piperazin-1-yl]piperidine-4-carboximidamide

Database IDs

• MDL Number: MFCD09959884
• PubChem SID: 164295897
• PubChem CID: 46741289

CALCULATED PROPERTIES

• Acid pKa: 10.259932
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9430385
• LogD (pH = 7.4): -0.8729048
• Log P: 0.53182054
• Molar Refractivity: 97.076 cm^3
• Polarizability: 36.74165 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%