1-(1-benzofuran-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase ID: 521680
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cc2c(occ2)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C20H19FN2O2/c21-18-3-1-2-15(12-18)14-22-7-9-23(10-8-22)20(24)17-4-5-19-16(13-17)6-11-25-19/h1-6,11-13H,7-10,14H2
• InChIKey: UESNZSDGGMNAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-(1-benzofuran-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• Synonyms: 1-(1-benzofuran-5-ylcarbonyl)-4-(3-fluorobenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4031928
• LogD (pH = 7.4): 3.1206193
• Log P: 3.1446562
• Molar Refractivity: 94.65 cm^3
• Polarizability: 36.78169 Å^3
• Polar Surface Area: 36.69 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: 2.39
• LOG S: -3.71
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3