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

• ChemBase编号: 749482
• 分子式: C29H27ClFN3O4
• 平均质量: 535.9937832
• 单一同位素质量: 535.16741226
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C29H27ClFN3O4/c1-19-17-21(30)7-10-25(19)38-18-26(35)33-15-13-32(14-16-33)24-4-2-3-23-27(24)29(37)34(28(23)36)12-11-20-5-8-22(31)9-6-20/h2-10,17H,11-16,18H2,1H3
• InChIKey: CVOAQAILRHSJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-chloro-2-methylphenoxy)acetyl]-1-piperazinyl}-2-[2-(4-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 16.562365
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.889362
• LogD (pH = 7.4): 4.889363
• Log P: 4.889363
• 摩尔折射率: 144.3535 cm^3
• 极化性: 53.691704 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.01
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7