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

• ChemBase ID: 691771
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H26N2O4S/c1-19(2)14-20(18(22)12-15-8-11-26(23,24)13-15)9-10-21(19)16-4-6-17(25-3)7-5-16/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: YXCDAARPWCOUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-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-(4-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791084
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.89028543
• LogD (pH = 7.4): 0.90392023
• Log P: 0.9040969
• Molar Refractivity: 102.3509 cm^3
• Polarizability: 39.78841 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: 1.16
• LOG S: -2.95
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4