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

• ChemBase编号: 715163
• 分子式: C29H28ClN3O5
• 平均质量: 534.00272
• 单一同位素质量: 533.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2ccc(cc2)Cl)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)C(=O)c2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C29H28ClN3O5/c1-37-24-11-6-19(18-25(24)38-2)12-13-33-28(35)22-4-3-5-23(26(22)29(33)36)31-14-16-32(17-15-31)27(34)20-7-9-21(30)10-8-20/h3-11,18H,12-17H2,1-2H3
• InChIKey: VRYAUXYPGRZPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-chlorobenzoyl)-1-piperazinyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2551665
• LogD (pH = 7.4): 4.255168
• Log P: 4.255168
• 摩尔折射率: 146.7307 cm^3
• 极化性: 54.55735 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.74
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5