2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 729731
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(noc(c1)C)C1N(Cc2c(C(=O)O)cccn2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-11-9-13(18-22-11)15-6-2-3-8-19(15)10-14-12(16(20)21)5-4-7-17-14/h4-5,7,9,15H,2-3,6,8,10H2,1H3,(H,20,21)
• InChIKey: FDYUJWHAOBZACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1547315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54335696
• LogD (pH = 7.4): -1.3661411
• Log P: -0.5046273
• Molar Refractivity: 81.7472 cm^3
• Polarizability: 30.969559 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -2.71
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4