4-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 756214
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(=O)CN2Cc3c(C2)cccc3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-27-19-8-6-18(7-9-19)24-11-10-23(15-21(24)26)20(25)14-22-12-16-4-2-3-5-17(16)13-22/h2-9H,10-15H2,1H3
• InChIKey: LLTUGJXQGHVTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(1,3-dihydroisoindol-2-yl)acetyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylacetyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5734145
• LogD (pH = 7.4): 1.2124095
• Log P: 1.2314178
• 摩尔折射率: 102.8275 cm^3
• 极化性: 39.638245 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4