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

• ChemBase编号: 780358
• 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(Cc2c(ccs2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C25H24FN3O2S/c1-17-8-13-32-22(17)16-27-9-11-28(12-10-27)21-7-3-6-20-23(21)25(31)29(24(20)30)15-18-4-2-5-19(26)14-18/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: CYVNVOAULQSFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[(3-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): 2.3921885
• LogD (pH = 7.4): 4.15958
• Log P: 4.8902135
• 摩尔折射率: 126.0629 cm^3
• 极化性: 46.38399 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5