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

• ChemBase编号: 695922
• 分子式: C28H25ClFN3O3
• 平均质量: 505.9678032
• 单一同位素质量: 505.15684758
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C28H25ClFN3O3/c29-21-4-1-3-20(17-21)18-25(34)32-15-13-31(14-16-32)24-6-2-5-23-26(24)28(36)33(27(23)35)12-11-19-7-9-22(30)10-8-19/h1-10,17H,11-16,18H2
• InChIKey: YUEVWZOCOCDBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(3-chlorophenyl)acetyl]-1-piperazinyl}-2-[2-(4-fluorophenyl)ethyl]-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): 4.6933765
• LogD (pH = 7.4): 4.6933775
• Log P: 4.6933775
• 摩尔折射率: 138.0721 cm^3
• 极化性: 51.227108 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: 4.53
• LOG S: -7.33
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6