methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate

• ChemBase ID: 318726
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C12H14N2O4S/c1-18-11(16)7-13-3-4-14(6-10(13)15)12(17)9-2-5-19-8-9/h2,5,8H,3-4,6-7H2,1H3
• InChIKey: LFUKEWSYVPGFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate
• Synonyms: methyl [2-oxo-4-(3-thienylcarbonyl)-1-piperazinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.34829
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37757456
• LogD (pH = 7.4): -0.37757456
• Log P: -0.37757456
• Molar Refractivity: 68.6205 cm^3
• Polarizability: 26.130825 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -0.27
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3