6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 537614
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H18N4O3/c1-11-2-4-13(17-10-11)16(23)6-8-20(9-7-16)15(22)12-3-5-14(21)19-18-12/h2-5,10,23H,6-9H2,1H3,(H,19,21)
• InChIKey: AKQIBIZXWTYJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16760771
• LogD (pH = 7.4): -0.05266551
• Log P: -0.04899324
• Molar Refractivity: 84.5867 cm^3
• Polarizability: 31.719591 Å^3
• Polar Surface Area: 94.89 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: -1.3
• LOG S: -1.69
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2