4-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 752443
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c21-15-8-7-14(18-19-15)16(22)20-9-1-2-13(10-20)11-3-5-12(6-4-11)17(23)24/h3-6,13H,1-2,7-10H2,(H,19,21)(H,23,24)
• InChIKey: ZNOODWMUCTUMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2605957
• LogD (pH = 7.4): -1.9348238
• Log P: 1.1844299
• Molar Refractivity: 86.7427 cm^3
• Polarizability: 32.821484 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -2.65
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3