3-butyl-1-methylpiperazin-2-one

• ChemBase ID: 307498
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1(=O)N(CCNC1CCCC)C
• Canonical SMILES: CCCCC1NCCN(C1=O)C
• InChI: InChI=1S/C9H18N2O/c1-3-4-5-8-9(12)11(2)7-6-10-8/h8,10H,3-7H2,1-2H3
• InChIKey: GRWAGOYADKISGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-butyl-1-methylpiperazin-2-one
• Synonyms: 3-butyl-1-methylpiperazin-2-one

Database IDs

• CAS Number: 1073556-04-3
• MDL Number: MFCD08060031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0707774
• LogD (pH = 7.4): 0.47422922
• Log P: 0.7344134
• Molar Refractivity: 48.6445 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2