1-(oxolane-3-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 657235
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(N1CCN(CC1)C/C=C/c1ccccc1)C1COCC1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)C1COCC1
• InChI: InChI=1S/C18H24N2O2/c21-18(17-8-14-22-15-17)20-12-10-19(11-13-20)9-4-7-16-5-2-1-3-6-16/h1-7,17H,8-15H2/b7-4+
• InChIKey: NWXXHENHOKHAIQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-(oxolane-3-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(tetrahydrofuran-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6885956
• LogD (pH = 7.4): 1.6791532
• Log P: 1.7309167
• Molar Refractivity: 89.2363 cm^3
• Polarizability: 34.23145 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -2.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4