3-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethoxy)benzoic acid

• ChemBase ID: 826098
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: C1(C(=O)NCCOc2cc(C(=O)O)ccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c23-19(16-5-2-9-22(13-16)14-18-7-3-10-26-18)21-8-11-27-17-6-1-4-15(12-17)20(24)25/h1,3-4,6-7,10,12,16H,2,5,8-9,11,13-14H2,(H,21,23)(H,24,25)
• InChIKey: CMMXFJUJUSFTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethoxy)benzoic acid
• IUPAC Traditional name: 3-(2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}ethoxy)benzoic acid
• Synonyms: 3-[2-({[1-(2-furylmethyl)piperidin-3-yl]carbonyl}amino)ethoxy]benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.8125038
• LogD (pH = 7.4): -0.8275181
• Log P: -0.80785704
• Molar Refractivity: 99.7468 cm^3
• Polarizability: 38.40262 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8382406
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2