1-(2-hydroxypyridine-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 380366
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-4-5-13(11-20-12)26-18(17(24)25)6-9-21(10-7-18)16(23)14-3-2-8-19-15(14)22/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22)(H,24,25)
• InChIKey: NUHAAQQWPWJFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxypyridine-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxypyridine-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-[(2-hydroxypyridin-3-yl)carbonyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9753027
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.716772
• LogD (pH = 7.4): -2.0314996
• Log P: -0.33207932
• Molar Refractivity: 91.6105 cm^3
• Polarizability: 34.94453 Å^3
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.31
• LOG S: -2.85
• Polar Surface Area: 112.85 Å^2
• Rotatable Bonds: 4