1-(4-benzylpiperazin-1-yl)propan-1-one

• ChemBase ID: 42678
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CC)CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O/c1-2-14(17)16-10-8-15(9-11-16)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
• InChIKey: HYIIOHRACFSVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(4-Benzylpiperazino)-1-propanone

Database IDs

• CAS Number: 314728-80-8
• MDL Number: MFCD03381901
• PubChem SID: 162047441
• PubChem CID: 735819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.076373406
• LogD (pH = 7.4): 1.510226
• Log P: 1.6891923
• Molar Refractivity: 69.5489 cm^3
• Polarizability: 27.072182 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%