4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 682641
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H17N3O4S/c20-13-7-11(16(23)18-17-13)8-14(21)19-5-1-3-10(9-19)15(22)12-4-2-6-24-12/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,20)(H,18,23)
• InChIKey: FYIASDBYGFCQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-oxo-2-[3-(2-thienylcarbonyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.99375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15754756
• LogD (pH = 7.4): -0.15851428
• Log P: -0.15753517
• Molar Refractivity: 87.8254 cm^3
• Polarizability: 33.20853 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.37
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 4