4-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 342102
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ccco1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H21NO4/c25-22(19-5-1-4-18(14-19)21-7-3-13-28-21)24-12-2-6-20(15-24)16-8-10-17(11-9-16)23(26)27/h1,3-5,7-11,13-14,20H,2,6,12,15H2,(H,26,27)
• InChIKey: WXAFXWUEFAOFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(furan-2-yl)benzoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[3-(2-furyl)benzoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5404108
• LogD (pH = 7.4): 0.86620444
• Log P: 3.9854362
• Molar Refractivity: 106.4217 cm^3
• Polarizability: 41.36835 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.13
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4