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

• ChemBase ID: 556544
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1=C(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-20-16(22)8-7-15(19-20)17(23)21-9-3-6-14(11-21)12-4-2-5-13(10-12)18(24)25/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,24,25)
• InChIKey: QVYSDRBXMGDTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.062091384
• LogD (pH = 7.4): -1.7270002
• Log P: 1.408106
• Molar Refractivity: 91.6394 cm^3
• Polarizability: 34.65225 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.54
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3