1-butylpiperazin-2-one

• ChemBase ID: 307110
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CNCC1)CCCC
• Canonical SMILES: CCCCN1CCNCC1=O
• InChI: InChI=1S/C8H16N2O/c1-2-3-5-10-6-4-9-7-8(10)11/h9H,2-7H2,1H3
• InChIKey: JUDAJBQHQJFGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpiperazin-2-one
• IUPAC Traditional name: 1-butylpiperazin-2-one
• Synonyms: 1-butylpiperazin-2-one

Database IDs

• CAS Number: 59702-09-9
• MDL Number: MFCD08691530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4778045
• LogD (pH = 7.4): -0.08313967
• Log P: 0.07788843
• Molar Refractivity: 44.2982 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2