3-{1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 781279
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C(=O)(C(=O)N1CCCC1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C18H22N2O4/c21-16(19-8-1-2-9-19)17(22)20-10-4-7-15(12-20)13-5-3-6-14(11-13)18(23)24/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,23,24)
• InChIKey: FTWOOYPLXDWBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[oxo(pyrrolidin-1-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04060651
• LogD (pH = 7.4): -1.7055154
• Log P: 1.4295908
• Molar Refractivity: 89.1756 cm^3
• Polarizability: 33.907303 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.33
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3