5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 742017
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1C(C(=O)NCC1)(C)C)c2)Cc1cnccc1
• Canonical SMILES: O=C1NCCN(C1(C)C)C(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O4/c1-21(2)20(29)23-8-9-25(21)17(26)14-5-6-15-16(10-14)19(28)24(18(15)27)12-13-4-3-7-22-11-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,29)
• InChIKey: CEFWQNHGIGWACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 5-[(2,2-dimethyl-3-oxo-1-piperazinyl)carbonyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.170769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37485746
• LogD (pH = 7.4): 0.44561186
• Log P: 0.44661418
• 摩尔折射率: 105.5807 cm^3
• 极化性: 39.09292 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.62
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3