5-({2-[3-(4-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid

• ChemBase ID: 590046
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: c1(oc(cc1)CNC(=O)CN1CC(c2ccc(C(=O)O)cc2)CCC1)C(=O)O
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccc(cc1)C(=O)O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H22N2O6/c23-18(21-10-16-7-8-17(28-16)20(26)27)12-22-9-1-2-15(11-22)13-3-5-14(6-4-13)19(24)25/h3-8,15H,1-2,9-12H2,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: UEGDEUFYEGYAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[3-(4-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({2-[3-(4-carboxyphenyl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylic acid
• Synonyms: 5-[({[3-(4-carboxyphenyl)piperidin-1-yl]acetyl}amino)methyl]-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9862235
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8009562
• LogD (pH = 7.4): -4.647459
• Log P: -1.5117786
• Molar Refractivity: 100.8936 cm^3
• Polarizability: 38.19595 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.86
• LOG S: -3.6
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 7