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

• ChemBase编号: 343503
• 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)C(c2ccc(cc2)Cl)O)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C29H28ClN3O5/c1-38-22-5-2-4-19(18-22)12-13-33-27(35)23-6-3-7-24(25(23)28(33)36)31-14-16-32(17-15-31)29(37)26(34)20-8-10-21(30)11-9-20/h2-11,18,26,34H,12-17H2,1H3
• InChIKey: RHMNQNBTNFAUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.410852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.677845
• LogD (pH = 7.4): 3.6778417
• Log P: 3.677846
• 摩尔折射率: 145.6571 cm^3
• 极化性: 54.70205 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 4.39
• LOG S: -5.88
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6