ethyl 4-[2-(1-methyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 353843
• 分子式: C15H26N4O4
• 平均质量: 326.39134
• 单一同位素质量: 326.19540533
• SMILES: C1(C(=O)NCCN1C)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1N(C)CCNC1=O
• InChI: InChI=1S/C15H26N4O4/c1-3-23-15(22)19-7-4-11(5-8-19)17-13(20)10-12-14(21)16-6-9-18(12)2/h11-12H,3-10H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: PFTLIZMTKVDZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1-methyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1-methyl-3-oxopiperazin-2-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-methyl-3-oxo-2-piperazinyl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.249818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5020392
• LogD (pH = 7.4): -1.558648
• Log P: -1.5131534
• 摩尔折射率: 84.1653 cm^3
• 极化性: 32.83373 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.01
• LOG S: -1.28
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3