ethyl 1-(2,3-dihydro-1-benzofuran-7-amido)piperidine-3-carboxylate

• ChemBase ID: 794562
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(C(=O)NN2CC(C(=O)OCC)CCC2)c2OCCc2ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C17H22N2O4/c1-2-22-17(21)13-6-4-9-19(11-13)18-16(20)14-7-3-5-12-8-10-23-15(12)14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,18,20)
• InChIKey: CXCCBRNYSALAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,3-dihydro-1-benzofuran-7-amido)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,3-dihydro-1-benzofuran-7-amido)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2,3-dihydro-1-benzofuran-7-ylcarbonyl)amino]piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3070997
• LogD (pH = 7.4): 1.3071176
• Log P: 1.3071179
• Molar Refractivity: 85.7482 cm^3
• Polarizability: 32.94153 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5