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

• ChemBase编号: 547145
• 分子式: C33H28FN3O3
• 平均质量: 533.5921232
• 单一同位素质量: 533.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2ccc(c3ccccc3)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C33H28FN3O3/c34-27-9-4-6-24(20-27)22-37-32(39)28-10-5-11-29(31(28)33(37)40)35-16-18-36(19-17-35)30(38)21-23-12-14-26(15-13-23)25-7-2-1-3-8-25/h1-15,20H,16-19,21-22H2
• InChIKey: LIYGNYRHPSUHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(4-phenylphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[2-(4-phenylphenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 4-[4-(4-biphenylylacetyl)-1-piperazinyl]-2-(3-fluorobenzyl)-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): 5.447896
• LogD (pH = 7.4): 5.447897
• Log P: 5.447897
• 摩尔折射率: 153.6485 cm^3
• 极化性: 58.411263 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.37
• LOG S: -7.98
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6