3-[1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 792374
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-2-17-10-16(11-18(23)21-17)19(24)22-8-4-7-15(12-22)13-5-3-6-14(9-13)20(25)26/h3,5-6,9-11,15H,2,4,7-8,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: BVVVZZWSCNTHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0410013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35344616
• LogD (pH = 7.4): -1.3115715
• Log P: 1.8236462
• Molar Refractivity: 99.968 cm^3
• Polarizability: 37.085365 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.39
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4