3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 702972
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O5S/c1-24-15-4-2-3-14(10-15)19-7-6-18(11-17(19)21)16(20)9-13-5-8-25(22,23)12-13/h2-5,8,10,13H,6-7,9,11-12H2,1H3
• InChIKey: XLLXHBUKXICXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654674
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9264683
• LogD (pH = 7.4): -0.92646825
• Log P: -0.92646825
• Molar Refractivity: 92.2541 cm^3
• Polarizability: 36.21765 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.1
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4