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

• ChemBase ID: 693232
• Molecular Formular: C26H23FN4O3
• Molecular Mass: 458.4842232
• Monoisotopic Mass: 458.17541884
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc(F)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C26H23FN4O3/c27-20-4-1-3-19(15-20)16-23(32)30-13-11-29(12-14-30)22-6-2-5-21-24(22)26(34)31(25(21)33)17-18-7-9-28-10-8-18/h1-10,15H,11-14,16-17H2
• InChIKey: ISUNEDCKXXWJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-{4-[(3-fluorophenyl)acetyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4735544
• LogD (pH = 7.4): 2.5813825
• Log P: 2.5829992
• Molar Refractivity: 126.3554 cm^3
• Polarizability: 46.616272 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -5.05
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5