4-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 524601
• Molecular Formular: C20H16F2N2O3
• Molecular Mass: 370.3494464
• Monoisotopic Mass: 370.11289882
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)oc2c(c1C)cccc2F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C20H16F2N2O3/c1-11-14-3-2-4-15(22)18(14)27-17(11)20(26)24-10-9-23-19(25)16(24)12-5-7-13(21)8-6-12/h2-8,16H,9-10H2,1H3,(H,23,25)
• InChIKey: XLIPNYRNYOMPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-(4-fluorophenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.486077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8088093
• LogD (pH = 7.4): 2.8088062
• Log P: 2.8088093
• Molar Refractivity: 94.3148 cm^3
• Polarizability: 36.132275 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -3.6
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 2