1-(2-hydroxypyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 483073
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCOC)c1c(nccc1)O
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-22-9-6-15(14(20)21)5-3-8-17(10-15)13(19)11-4-2-7-16-12(11)18/h2,4,7H,3,5-6,8-10H2,1H3,(H,16,18)(H,20,21)
• InChIKey: YFADJYVQTVOSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxypyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxypyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-hydroxy-3-pyridinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7269185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34484357
• LogD (pH = 7.4): -1.8660294
• Log P: 1.430507
• Molar Refractivity: 79.0771 cm^3
• Polarizability: 30.036013 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.15
• LOG S: -1.78
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 5