2-{2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 511476
• 分子式: C22H18F2N2O4
• 平均质量: 412.3861264
• 单一同位素质量: 412.12346351
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2)F
• InChI: InChI=1S/C22H18F2N2O4/c23-14-7-8-18(24)17(10-14)20(28)13-4-3-9-25(11-13)19(27)12-26-21(29)15-5-1-2-6-16(15)22(26)30/h1-2,5-8,10,13H,3-4,9,11-12H2
• InChIKey: MUYJPBPACDJIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[3-(2,5-difluorobenzoyl)-1-piperidinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.929373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.304153
• LogD (pH = 7.4): 2.304153
• Log P: 2.304153
• 摩尔折射率: 104.3895 cm^3
• 极化性: 38.483475 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4