3-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 412908
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CN(C(=O)CC2NC(=O)c3c2cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-6-2-5-9-18(14)24-11-10-23(13-20(24)26)19(25)12-17-15-7-3-4-8-16(15)21(27)22-17/h2-9,17H,10-13H2,1H3,(H,22,27)
• InChIKey: XAOMVNABTRFCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.203207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3322097
• LogD (pH = 7.4): 1.3322097
• Log P: 1.3322098
• 摩尔折射率: 101.2075 cm^3
• 极化性: 38.362476 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3