ethyl 3-benzyl-1-(pyridine-3-sulfonyl)piperidine-3-carboxylate

• ChemBase ID: 432542
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4S/c1-2-26-19(23)20(14-17-8-4-3-5-9-17)11-7-13-22(16-20)27(24,25)18-10-6-12-21-15-18/h3-6,8-10,12,15H,2,7,11,13-14,16H2,1H3
• InChIKey: BPXUFWHUDKJJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(pyridine-3-sulfonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(pyridine-3-sulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(3-pyridinylsulfonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6750484
• LogD (pH = 7.4): 2.6750631
• Log P: 2.6750634
• Molar Refractivity: 102.795 cm^3
• Polarizability: 40.922634 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -2.78
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 4