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

• ChemBase编号: 316039
• 分子式: C29H28FN3O4
• 平均质量: 501.5487232
• 单一同位素质量: 501.20638461
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)COc2ccc(cc2)C)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C29H28FN3O4/c1-20-5-11-23(12-6-20)37-19-26(34)32-17-15-31(16-18-32)25-4-2-3-24-27(25)29(36)33(28(24)35)14-13-21-7-9-22(30)10-8-21/h2-12H,13-19H2,1H3
• InChIKey: WFDSYDKRQWQLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.285317
• LogD (pH = 7.4): 4.285318
• Log P: 4.285318
• 摩尔折射率: 139.5487 cm^3
• 极化性: 51.792286 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: 4.73
• LOG S: -6.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7