1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 665323
• Molecular Formular: C26H26F3N3O5S
• Molecular Mass: 549.5619496
• Monoisotopic Mass: 549.15452661
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc(C(F)(F)F)ccc2)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3N3O5S/c27-26(28,29)18-6-1-4-16(12-18)13-30-23(33)17-5-3-10-31(14-17)21-8-2-7-20-22(21)25(35)32(24(20)34)19-9-11-38(36,37)15-19/h1-2,4,6-8,12,17,19H,3,5,9-11,13-15H2,(H,30,33)
• InChIKey: VYCJONJNKDLODB-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-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0532613
• LogD (pH = 7.4): 2.053299
• Log P: 2.0532997
• Molar Refractivity: 134.7242 cm^3
• Polarizability: 50.27754 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: 2.69
• LOG S: -6.61
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 5