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

• ChemBase ID: 571692
• Molecular Formular: C16H18Cl2N2O3S
• Molecular Mass: 389.29672
• Monoisotopic Mass: 388.04151881
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18Cl2N2O3S/c17-14-2-1-13(10-15(14)18)19-4-6-20(7-5-19)16(21)9-12-3-8-24(22,23)11-12/h1-3,8,10,12H,4-7,9,11H2
• InChIKey: LSFQZGVSMQHUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792905
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5726898
• LogD (pH = 7.4): 1.5727056
• Log P: 1.5727059
• Molar Refractivity: 96.4403 cm^3
• Polarizability: 37.429485 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -3.64
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3