3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 668366
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c21-18(14-16-6-13-25(22,23)15-16)20-9-7-19(8-10-20)11-12-24-17-4-2-1-3-5-17/h1-6,13,16H,7-12,14-15H2
• InChIKey: FKEPYVRRBLHXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792997
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10894167
• LogD (pH = 7.4): 0.1138183
• Log P: 0.11754589
• Molar Refractivity: 96.8844 cm^3
• Polarizability: 38.332348 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -2.57
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6