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

• ChemBase ID: 656120
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(oc(cc1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-20-18(22)17-8-7-16(25-17)12-21-9-3-6-15(11-21)13-4-2-5-14(10-13)19(23)24/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: ZMKZQEPEAZCTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-[1-({5-[(methylamino)carbonyl]-2-furyl}methyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7894325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7521316
• LogD (pH = 7.4): -0.77848375
• Log P: -0.74834293
• Molar Refractivity: 94.809 cm^3
• Polarizability: 35.582165 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -3.26
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5