2-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 421155
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c1(nc(oc1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C17H18N2O5/c20-16(21)12-4-1-3-11(7-12)13-5-2-6-19(8-13)9-15-18-14(10-24-15)17(22)23/h1,3-4,7,10,13H,2,5-6,8-9H2,(H,20,21)(H,22,23)
• InChIKey: YAXQLLHCYHVICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-{[3-(3-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3959606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2148302
• LogD (pH = 7.4): -3.9963882
• Log P: -1.0450803
• Molar Refractivity: 85.4861 cm^3
• Polarizability: 32.41545 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.94
• LOG S: -3.27
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5