2-(1-benzofuran-2-yl)-2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 500157
• Molecular Formular: C21H19FN2O4
• Molecular Mass: 382.3849632
• Monoisotopic Mass: 382.13288532
• SMILES: c1(C(N2CC(=O)N(Cc3cc(F)ccc3)CC2)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(c1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C21H19FN2O4/c22-16-6-3-4-14(10-16)12-23-8-9-24(13-19(23)25)20(21(26)27)18-11-15-5-1-2-7-17(15)28-18/h1-7,10-11,20H,8-9,12-13H2,(H,26,27)
• InChIKey: HVUNZGXYOFKYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl({4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• Synonyms: 1-benzofuran-2-yl[4-(3-fluorobenzyl)-3-oxopiperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2547047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.08303
• LogD (pH = 7.4): -0.5003141
• Log P: 1.474971
• Molar Refractivity: 99.7094 cm^3
• Polarizability: 39.370827 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -6.97
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5