N-(4-methylcyclohexyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 269898
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(NC1CCC(CC1)C)CN1CCNCC1
• Canonical SMILES: CC1CCC(CC1)NC(=O)CN1CCNCC1
• InChI: InChI=1S/C13H25N3O/c1-11-2-4-12(5-3-11)15-13(17)10-16-8-6-14-7-9-16/h11-12,14H,2-10H2,1H3,(H,15,17)
• InChIKey: CAAOEHIVBPMQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylcyclohexyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(4-methylcyclohexyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(4-methylcyclohexyl)-2-(piperazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD01704203
• PubChem SID: 164325808
• PubChem CID: 22762711

CALCULATED PROPERTIES

• Acid pKa: 15.904311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3886852
• LogD (pH = 7.4): -0.8871788
• Log P: 0.63524747
• Molar Refractivity: 69.1098 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%