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

• ChemBase ID: 519228
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(c1cc(C2CN(CCC(=O)NCc3occc3)CCC2)ccc1)O
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c23-19(21-13-18-7-3-11-26-18)8-10-22-9-2-6-17(14-22)15-4-1-5-16(12-15)20(24)25/h1,3-5,7,11-12,17H,2,6,8-10,13-14H2,(H,21,23)(H,24,25)
• InChIKey: YADLCZRGADMGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7644958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62283266
• LogD (pH = 7.4): -0.62073857
• Log P: -0.6181981
• Molar Refractivity: 98.4593 cm^3
• Polarizability: 37.624413 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.91
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7