1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylethan-1-one

• ChemBase ID: 242798
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)Cc2ccccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c17-11-10-15-6-8-16(9-7-15)14(18)12-13-4-2-1-3-5-13/h1-5,17H,6-12H2
• InChIKey: COPKGKBYPSHXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylethanone
• Synonyms: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD00783668
• PubChem SID: 164298708
• PubChem CID: 3264549

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0085555
• LogD (pH = 7.4): 0.28826275
• Log P: 0.4084212
• Molar Refractivity: 71.3236 cm^3
• Polarizability: 27.682755 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%