4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 340050
• Molecular Formular: C20H18F2N4O2
• Molecular Mass: 384.3793264
• Monoisotopic Mass: 384.13978228
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H18F2N4O2/c21-13-3-1-12(2-4-13)19-20(28)23-9-10-26(19)18(27)8-7-17-24-15-6-5-14(22)11-16(15)25-17/h1-6,11,19H,7-10H2,(H,23,28)(H,24,25)
• InChIKey: ATTDGSDZOHOXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-(4-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.875238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5556858
• LogD (pH = 7.4): 1.7887871
• Log P: 1.7928661
• Molar Refractivity: 97.5433 cm^3
• Polarizability: 38.171734 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4