3-(3-fluorophenyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazin-2-one

• ChemBase ID: 551911
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H19FN2O2/c1-13-16-7-2-3-8-17(16)25-18(13)12-23-10-9-22-20(24)19(23)14-5-4-6-15(21)11-14/h2-8,11,19H,9-10,12H2,1H3,(H,22,24)
• InChIKey: TZHDYWLDWFCEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8538656
• LogD (pH = 7.4): 3.299466
• Log P: 3.3095117
• Molar Refractivity: 93.7693 cm^3
• Polarizability: 36.916157 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.76
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3