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

• ChemBase ID: 574063
• Molecular Formular: C31H26FN3O3
• Molecular Mass: 507.5548432
• Monoisotopic Mass: 507.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H26FN3O3/c32-24-10-3-6-21(18-24)20-35-30(37)26-12-5-13-27(29(26)31(35)38)33-14-16-34(17-15-33)28(36)19-23-9-4-8-22-7-1-2-11-25(22)23/h1-13,18H,14-17,19-20H2
• InChIKey: JDYWBYNPKBJECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(naphthalen-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(naphthalen-1-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(3-fluorobenzyl)-4-[4-(1-naphthylacetyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7901473
• LogD (pH = 7.4): 4.7901483
• Log P: 4.7901487
• Molar Refractivity: 144.9625 cm^3
• Polarizability: 54.968773 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.66
• LOG S: -7.15
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5