1-[(3-fluorophenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one

• ChemBase ID: 545540
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C1COCC1
• InChI: InChI=1S/C16H19FN2O3/c17-14-3-1-2-12(8-14)9-18-5-6-19(10-15(18)20)16(21)13-4-7-22-11-13/h1-3,8,13H,4-7,9-11H2
• InChIKey: ZUWLTWGENWSRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-(tetrahydrofuran-3-ylcarbonyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416506
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3634513
• LogD (pH = 7.4): 0.36345133
• Log P: 0.36345133
• Molar Refractivity: 78.8152 cm^3
• Polarizability: 30.12851 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.24
• LOG S: -2.95
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3