4-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 608795
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O4/c1-12-9-16(24-19-12)10-17(21)20-8-2-3-15(11-20)13-4-6-14(7-5-13)18(22)23/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,22,23)
• InChIKey: VHASCKGRWJMTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22901614
• LogD (pH = 7.4): -1.4451855
• Log P: 1.6740462
• Molar Refractivity: 88.857 cm^3
• Polarizability: 33.40077 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4