3-(2-methoxyethyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 415866
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c[nH]c(=O)cc1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-22-8-6-15(14(20)21)5-2-7-17(10-15)13(19)11-3-4-12(18)16-9-11/h3-4,9H,2,5-8,10H2,1H3,(H,16,18)(H,20,21)
• InChIKey: WMSSXWBWMLSADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2228045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.768779
• LogD (pH = 7.4): -3.4897025
• Log P: -0.47162575
• Molar Refractivity: 79.6699 cm^3
• Polarizability: 30.144983 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -1.67
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 5