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

• ChemBase编号: 549711
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCN(CCC1)CC)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCCN(CC1)CC)c1ccccc1
• InChI: InChI=1S/C23H34N4O3/c1-3-5-13-26-17-18-27(23(30)22(26)29)20(19-10-7-6-8-11-19)21(28)25-14-9-12-24(4-2)15-16-25/h6-8,10-11,20H,3-5,9,12-18H2,1-2H3
• InChIKey: NNBIBWFGFWXFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(4-ethyl-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): -1.1387736
• LogD (pH = 7.4): 0.63531935
• Log P: 1.4881511
• 摩尔折射率: 117.2966 cm^3
• 极化性: 45.329918 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.44
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7