N-[4-(furan-2-yl)phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide

• ChemBase ID: 627546
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: N1(C(=O)CCOc2ccccc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCOc1ccccc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H26N2O4/c28-24(14-17-30-22-7-2-1-3-8-22)27-15-4-6-20(18-27)25(29)26-21-12-10-19(11-13-21)23-9-5-16-31-23/h1-3,5,7-13,16,20H,4,6,14-15,17-18H2,(H,26,29)
• InChIKey: OFXGUOUKTQMXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(3-phenoxypropanoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5417721
• LogD (pH = 7.4): 3.541772
• Log P: 3.5417721
• Molar Refractivity: 118.9531 cm^3
• Polarizability: 46.665974 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -5.79
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7