6-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 391511
• Molecular Formular: C15H16N4O5S
• Molecular Mass: 364.37634
• Monoisotopic Mass: 364.08414063
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H16N4O5S/c20-13-10-12(16-15(22)17-13)14(21)18-6-8-19(9-7-18)25(23,24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,16,17,20,22)
• InChIKey: OUXQNVFYACOMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.903885
• LogD (pH = 7.4): -0.9199261
• Log P: -0.90367615
• Molar Refractivity: 88.9615 cm^3
• Polarizability: 34.268803 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.8
• Polar Surface Area: 123.41 Å^2
• Rotatable Bonds: 2