1-(piperazin-1-yl)butan-1-one

• ChemBase ID: 262053
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CCC)CCNCC1
• Canonical SMILES: CCCC(=O)N1CCNCC1
• InChI: InChI=1S/C8H16N2O/c1-2-3-8(11)10-6-4-9-5-7-10/h9H,2-7H2,1H3
• InChIKey: OGQQJMSDOICEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)butan-1-one
• Synonyms: 1-(piperazin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD09811502
• PubChem SID: 164317963
• PubChem CID: 10749434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.248655
• LogD (pH = 7.4): -0.53460145
• Log P: 0.026239958
• Molar Refractivity: 44.2426 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%