3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 413851
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CN(C(=O)CC2NC(=O)c3c2cccc3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-14-9-15(2)11-16(10-14)25-8-7-24(13-21(25)27)20(26)12-19-17-5-3-4-6-18(17)22(28)23-19/h3-6,9-11,19H,7-8,12-13H2,1-2H3,(H,23,28)
• InChIKey: BUZSDJNTBBGZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.22

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.203292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8456311
• LogD (pH = 7.4): 1.8456311
• Log P: 1.8456312
• 摩尔折射率: 106.2487 cm^3
• 极化性: 40.124165 Å^3
• 极化表面积: 69.72 Å^2