ethyl 3-benzyl-1-(3-acetamidobenzenesulfonyl)piperidine-3-carboxylate

• ChemBase ID: 557566
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2ccccc2)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cccc(c1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O5S/c1-3-30-22(27)23(16-19-9-5-4-6-10-19)13-8-14-25(17-23)31(28,29)21-12-7-11-20(15-21)24-18(2)26/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H,24,26)
• InChIKey: VJLDBKOESNDQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(3-acetamidobenzenesulfonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(3-acetamidobenzenesulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[3-(acetylamino)phenyl]sulfonyl}-3-benzyl-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1304462
• LogD (pH = 7.4): 3.130446
• Log P: 3.1304462
• Molar Refractivity: 119.8149 cm^3
• Polarizability: 46.703293 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.3
• LOG S: -4.64
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5