1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 543926
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N1(C(=O)C)CCC(C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C25H28N2O4/c1-16(28)22-5-3-4-6-23(22)19-7-8-24-20(13-19)14-21(31-24)15-26-25(30)18-9-11-27(12-10-18)17(2)29/h3-8,13,18,21H,9-12,14-15H2,1-2H3,(H,26,30)
• InChIKey: NSXHDLBHYKIINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8554857
• LogD (pH = 7.4): 1.8554859
• Log P: 1.8554859
• Molar Refractivity: 118.4311 cm^3
• Polarizability: 46.897797 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -5.11
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5