2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 562138
• Molecular Formular: C25H23FN4O3S
• Molecular Mass: 478.5385232
• Monoisotopic Mass: 478.14748984
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nc(sc2)C)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H23FN4O3S/c1-16-27-20(15-34-16)24(32)29-13-11-28(12-14-29)21-4-2-3-19-22(21)25(33)30(23(19)31)10-9-17-5-7-18(26)8-6-17/h2-8,15H,9-14H2,1H3
• InChIKey: OKYINCKRKLSVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2768714
• LogD (pH = 7.4): 3.2768753
• Log P: 3.2768755
• Molar Refractivity: 128.493 cm^3
• Polarizability: 46.91791 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: 3.08
• LOG S: -6.44
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5