1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 330067
• Molecular Formular: C29H23ClFN5O4
• Molecular Mass: 559.9754232
• Monoisotopic Mass: 559.14226014
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2oc(nn2)c2ccccc2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)Cl)F)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C29H23ClFN5O4/c30-21-14-19(11-12-22(21)31)36-28(38)20-9-4-10-23(25(20)29(36)39)35-13-5-8-18(16-35)26(37)32-15-24-33-34-27(40-24)17-6-2-1-3-7-17/h1-4,6-7,9-12,14,18H,5,8,13,15-16H2,(H,32,37)
• InChIKey: XGGFUORYQVDLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.383954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8794327
• LogD (pH = 7.4): 3.8794448
• Log P: 3.8794491
• Molar Refractivity: 158.3525 cm^3
• Polarizability: 55.219833 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.08
• LOG S: -7.62
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6