N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 125025
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(CC(=O)NCCc2ccccc2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCCc1ccccc1
• InChI: InChI=1S/C14H21N3O/c18-14(12-17-10-8-15-9-11-17)16-7-6-13-4-2-1-3-5-13/h1-5,15H,6-12H2,(H,16,18)
• InChIKey: PMTDWOUIBYJPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-phenethyl-2-(piperazin-1-yl)acetamide

Database IDs

• PubChem SID: 162219378
• PubChem CID: 2760430

CALCULATED PROPERTIES

• Acid pKa: 15.883764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4645283
• LogD (pH = 7.4): -0.962605
• Log P: 0.5620922
• Molar Refractivity: 72.9146 cm^3
• Polarizability: 28.598518 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true