ethyl 5-({[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}methyl)furan-2-carboxylate

• ChemBase ID: 370817
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(C(=O)OCC)cc2)C1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O5/c1-2-28-22(27)19-10-9-18(29-19)14-23-21(26)17-8-11-20(25)24(15-17)13-12-16-6-4-3-5-7-16/h3-7,9-10,17H,2,8,11-15H2,1H3,(H,23,26)
• InChIKey: DIVWHLURIOLEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}methyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-({[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}methyl)furan-2-carboxylate
• Synonyms: ethyl 5-[({[6-oxo-1-(2-phenylethyl)-3-piperidinyl]carbonyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.39

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.507792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9621608
• LogD (pH = 7.4): 1.9621607
• Log P: 1.962161
• Molar Refractivity: 107.5829 cm^3
• Polarizability: 41.350178 Å^3
• Polar Surface Area: 88.85 Å^2