1-(piperazin-1-yl)hexan-1-one

• ChemBase ID: 74309
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)CCCCC)CCNCC1
• Canonical SMILES: CCCCCC(=O)N1CCNCC1
• InChI: InChI=1S/C10H20N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h11H,2-9H2,1H3
• InChIKey: ZVWWNYWKAQNQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18903-05-4
• MDL Number: MFCD04973345
• PubChem SID: 162039228
• PubChem CID: 3248922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3595179
• LogD (pH = 7.4): 0.3545359
• Log P: 0.91537726
• Molar Refractivity: 53.4446 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant