4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 866270
• Molecular Formular: C27H28FN3O5
• Molecular Mass: 493.5267232
• Monoisotopic Mass: 493.20129923
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H28FN3O5/c28-19-8-6-18(7-9-19)23(32)10-11-24(33)30-14-12-29(13-15-30)22-5-1-4-21-25(22)27(35)31(26(21)34)17-20-3-2-16-36-20/h1,4-9,20H,2-3,10-17H2
• InChIKey: FXVVAMYLGDWUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009117
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2395487
• LogD (pH = 7.4): 2.2395496
• Log P: 2.2395496
• Molar Refractivity: 132.1429 cm^3
• Polarizability: 49.051674 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -4.56
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7