1-butyl-4-[2-(1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase编号: 625540
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCCNCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCNCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O3/c1-2-3-12-24-15-16-25(21(28)20(24)27)18(17-8-5-4-6-9-17)19(26)23-13-7-10-22-11-14-23/h4-6,8-9,18,22H,2-3,7,10-16H2,1H3
• InChIKey: QVTHRYJIVLHGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1308684
• LogD (pH = 7.4): -0.4981505
• Log P: 0.7482951
• 摩尔折射率: 107.2533 cm^3
• 极化性: 41.65202 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.64
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6