1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 316889
• Molecular Formular: C26H28FN3O5S
• Molecular Mass: 513.5810232
• Monoisotopic Mass: 513.17337023
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCc2c(F)cccc2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCCc1ccccc1F
• InChI: InChI=1S/C26H28FN3O5S/c27-21-8-2-1-5-17(21)10-12-28-24(31)18-6-4-13-29(15-18)22-9-3-7-20-23(22)26(33)30(25(20)32)19-11-14-36(34,35)16-19/h1-3,5,7-9,18-19H,4,6,10-16H2,(H,28,31)
• InChIKey: SBSSBXIGSGYKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.606776
• LogD (pH = 7.4): 1.6068139
• Log P: 1.6068144
• Molar Refractivity: 133.7219 cm^3
• Polarizability: 50.656017 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -6.2
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 6