N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 432936
• Molecular Formular: C16H22N4O4S2
• Molecular Mass: 398.50028
• Monoisotopic Mass: 398.1082472
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=NN(C(=O)CC2)C)CCC1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O4S2/c1-19-14(21)7-6-13(18-19)16(22)20-8-2-4-12(11-20)10-17-26(23,24)15-5-3-9-25-15/h3,5,9,12,17H,2,4,6-8,10-11H2,1H3
• InChIKey: HWUNZOVDYSQKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48937127
• LogD (pH = 7.4): 0.47452787
• Log P: 0.48956487
• Molar Refractivity: 97.2351 cm^3
• Polarizability: 38.228817 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -3.49
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4