4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid

• ChemBase ID: 494586
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(c(c2ccc(C(=O)CCC(=O)O)cc2)cccn1)OC
• Canonical SMILES: COc1ncccc1c1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C16H15NO4/c1-21-16-13(3-2-10-17-16)11-4-6-12(7-5-11)14(18)8-9-15(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
• InChIKey: BDDPPWQZKWTUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid
• Synonyms: 4-[4-(2-methoxypyridin-3-yl)phenyl]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6796499
• LogD (pH = 7.4): -0.9556027
• Log P: 1.9896163
• Molar Refractivity: 77.1101 cm^3
• Polarizability: 30.827345 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.0096936

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -2.76
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 6