ethyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 517705
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: N1(C(CC(=O)N2CCN(C(=O)OCC)CC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O4/c1-2-30-22(29)25-11-9-24(10-12-25)20(27)15-19-21(28)23-7-8-26(19)18-13-16-5-3-4-6-17(16)14-18/h3-6,18-19H,2,7-15H2,1H3,(H,23,28)
• InChIKey: MBGRURZUAWNJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.078678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97896767
• LogD (pH = 7.4): 0.4611792
• Log P: 0.64362603
• 摩尔折射率: 112.0084 cm^3
• 极化性: 43.331215 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.49
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3