4-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 827369
• Molecular Formular: C27H25F2N3O3
• Molecular Mass: 477.5025064
• Monoisotopic Mass: 477.18639812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)F)F)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C27H25F2N3O3/c1-35-21-8-5-18(6-9-21)16-32-26(33)22-3-2-4-24(25(22)27(32)34)31-13-11-30(12-14-31)17-19-15-20(28)7-10-23(19)29/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: PILFXCYYTSEINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• Synonyms: 4-[4-(2,5-difluorobenzyl)-1-piperazinyl]-2-(4-methoxybenzyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6214414
• LogD (pH = 7.4): 4.4186797
• Log P: 4.448941
• Molar Refractivity: 130.8114 cm^3
• Polarizability: 48.172413 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.97
• LOG S: -4.8
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5