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

• ChemBase编号: 769722
• 分子式: C25H24FN3O2S
• 平均质量: 449.5403632
• 单一同位素质量: 449.15732624
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sc(cc2)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C25H24FN3O2S/c1-17-9-10-19(32-17)16-27-11-13-28(14-12-27)22-8-4-6-20-23(22)25(31)29(24(20)30)15-18-5-2-3-7-21(18)26/h2-10H,11-16H2,1H3
• InChIKey: SLSZUHAZJZFZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-{4-[(5-methyl-2-thienyl)methyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6831179
• LogD (pH = 7.4): 4.4274144
• Log P: 5.022653
• 摩尔折射率: 126.078 cm^3
• 极化性: 46.387302 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -5.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5