ethyl 1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 830800
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C26H31NO5/c1-2-31-25(30)26(14-7-11-19-9-4-3-5-10-19)15-8-16-27(18-26)24(29)20-17-32-22-13-6-12-21(28)23(20)22/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3
• InChIKey: RVZTWNLQNVKJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2387004
• LogD (pH = 7.4): 4.238701
• Log P: 4.238701
• Molar Refractivity: 121.888 cm^3
• Polarizability: 46.54963 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -4.84
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6