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

• ChemBase ID: 542817
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)c1c(nccc1)O
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C16H22N2O5/c1-23-10-4-7-16(15(21)22)6-3-9-18(11-16)14(20)12-5-2-8-17-13(12)19/h2,5,8H,3-4,6-7,9-11H2,1H3,(H,17,19)(H,21,22)
• InChIKey: JYLAWVHCSQIIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8013332
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17207527
• LogD (pH = 7.4): -1.3886952
• Log P: 1.8750757
• Molar Refractivity: 83.6781 cm^3
• Polarizability: 31.861996 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.92
• LOG S: -2.08
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 6