3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 716775
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21NO5/c1-24-12-16-7-8-17(25-16)18(21)20-9-3-6-15(11-20)13-4-2-5-14(10-13)19(22)23/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,22,23)
• InChIKey: YZEJSBILYMJBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[5-(methoxymethyl)-2-furoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6637913
• LogD (pH = 7.4): -1.0011176
• Log P: 2.1339886
• Molar Refractivity: 92.7301 cm^3
• Polarizability: 34.847282 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.74
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 5