1-(3-hydroxypyridine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 649828
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(c1ncccc1O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ncccc1O)C(=O)O)C
• InChI: InChI=1S/C17H22N2O4/c1-12(2)6-8-17(16(22)23)7-4-10-19(11-17)15(21)14-13(20)5-3-9-18-14/h3,5-6,9,20H,4,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: KHIWIOQSRUIYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.929602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2010231
• LogD (pH = 7.4): -0.65064466
• Log P: 2.7860289
• Molar Refractivity: 86.3123 cm^3
• Polarizability: 32.71444 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -3.73
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 4