3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 855191
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-17-8-6-16(20-21-17)7-9-18(24)22-10-2-5-15(12-22)13-3-1-4-14(11-13)19(25)26/h1,3-4,11,15H,2,5-10,12H2,(H,21,23)(H,25,26)
• InChIKey: GEUXUIQQQJOCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0424614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42054763
• LogD (pH = 7.4): -2.085419
• Log P: 1.0496985
• Molar Refractivity: 95.8411 cm^3
• Polarizability: 36.484352 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -3.42
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5