2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetic acid

• ChemBase ID: 491343
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C15H18N2O3/c18-14(19)11-13-15(20)16-8-10-17(13)9-4-7-12-5-2-1-3-6-12/h1-7,13H,8-11H2,(H,16,20)(H,18,19)/b7-4+
• InChIKey: IDPYDWSNMOJIBU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetic acid
• IUPAC Traditional name: {3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetic acid
• Synonyms: {3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.449234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0464559
• LogD (pH = 7.4): -1.8989712
• Log P: -1.0184598
• Molar Refractivity: 76.2831 cm^3
• Polarizability: 29.256283 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.51
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5