3-(3-fluorophenyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 322408
• Molecular Formular: C18H14FN3O2S2
• Molecular Mass: 387.4510632
• Monoisotopic Mass: 387.05114692
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H14FN3O2S2/c19-12-4-1-3-11(9-12)15-16(23)20-6-7-22(15)18(24)13-10-26-17(21-13)14-5-2-8-25-14/h1-5,8-10,15H,6-7H2,(H,20,23)
• InChIKey: PQNJCJLZDPPYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.722456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9201226
• LogD (pH = 7.4): 2.920121
• Log P: 2.9201229
• Molar Refractivity: 107.1665 cm^3
• Polarizability: 37.09839 Å^3
• Polar Surface Area: 62.3 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: 0.83
• LOG S: -2.73
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3