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编号: 562138
• 分子式: C25H23FN4O3S
• 平均质量: 478.5385232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2768714
• LogD (pH = 7.4): 3.2768753
• Log P: 3.2768755
• 摩尔折射率: 128.493 cm^3
• 极化性: 46.91791 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.44
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5