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

• ChemBase ID: 579659
• Molecular Formular: C31H28F3N3O5
• Molecular Mass: 579.5663296
• Monoisotopic Mass: 579.19810567
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C31H28F3N3O5/c32-31(33,34)21-10-8-19(9-11-21)16-35-28(38)20-12-14-36(15-13-20)24-5-3-4-23-27(24)30(40)37(29(23)39)17-22-18-41-25-6-1-2-7-26(25)42-22/h1-11,20,22H,12-18H2,(H,35,38)
• InChIKey: XUOULAAGENGFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[4-(trifluoromethyl)benzyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4918075
• LogD (pH = 7.4): 4.4919276
• Log P: 4.491929
• Molar Refractivity: 149.0438 cm^3
• Polarizability: 55.083755 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.45
• LOG S: -8.6
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6