1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxamide

• ChemBase编号: 474481
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H30N4O4/c1-2-3-11-24-14-15-26(22(30)21(24)29)18(16-7-5-4-6-8-16)20(28)25-12-9-17(10-13-25)19(23)27/h4-8,17-18H,2-3,9-15H2,1H3,(H2,23,27)
• InChIKey: DTKSUWVWZHQXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxamide
• 别名: 1-[(4-butyl-2,3-dioxopiperazin-1-yl)(phenyl)acetyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.933187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49043176
• LogD (pH = 7.4): 0.4904318
• Log P: 0.4904318
• 摩尔折射率: 111.8366 cm^3
• 极化性: 43.20528 Å^3
• 极化表面积: 104.02 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: 1
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 7