3-(4-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-2-one

• ChemBase ID: 577594
• Molecular Formular: C15H15FN2OS
• Molecular Mass: 290.3558032
• Monoisotopic Mass: 290.08891233
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1cscc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1cscc1
• InChI: InChI=1S/C15H15FN2OS/c16-13-3-1-12(2-4-13)14-15(19)17-6-7-18(14)9-11-5-8-20-10-11/h1-5,8,10,14H,6-7,9H2,(H,17,19)
• InChIKey: GFJFESYGALWIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-(3-thienylmethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2685175
• LogD (pH = 7.4): 2.4936218
• Log P: 2.4974077
• Molar Refractivity: 77.1153 cm^3
• Polarizability: 29.456842 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -3.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3