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

• ChemBase编号: 497998
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCN(CCC1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C22H32N4O3/c1-3-4-12-25-16-17-26(22(29)21(25)28)19(18-9-6-5-7-10-18)20(27)24-13-8-11-23(2)14-15-24/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3
• InChIKey: DVQVLDFTYFGZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(4-methyl-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: 0
• LogD (pH = 5.5): -1.2602253
• LogD (pH = 7.4): 0.49341658
• Log P: 1.1313431
• 摩尔折射率: 112.548 cm^3
• 极化性: 43.49067 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 1.33
• LOG S: -3.92
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6