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

• ChemBase编号: 370654
• 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)C(c2ccccc2)c2ccccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H28FN3O3/c34-26-14-7-9-23(21-26)22-37-31(38)27-15-8-16-28(30(27)33(37)40)35-17-19-36(20-18-35)32(39)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,21,29H,17-20,22H2
• InChIKey: LNYUBCJVJRFKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-diphenylacetyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-diphenylacetyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(diphenylacetyl)-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): 5.477461
• LogD (pH = 7.4): 5.477462
• Log P: 5.477462
• 摩尔折射率: 153.1818 cm^3
• 极化性: 57.06375 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: 4.83
• LOG S: -7.55
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6