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

• ChemBase编号: 468386
• 分子式: C27H23ClFN3O3
• 平均质量: 491.9412232
• 单一同位素质量: 491.14119751
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(Cl)cccc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H23ClFN3O3/c28-22-6-2-1-4-20(22)25(33)31-16-14-30(15-17-31)23-7-3-5-21-24(23)27(35)32(26(21)34)13-12-18-8-10-19(29)11-9-18/h1-11H,12-17H2
• InChIKey: GRCWAQCFSBBIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2-chlorobenzoyl)-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): 4.713211
• LogD (pH = 7.4): 4.713212
• Log P: 4.7132125
• 摩尔折射率: 134.0207 cm^3
• 极化性: 49.202793 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -7.27
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5