ethyl 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 398448
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)c1ncc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H25N3O3/c1-5-23-17(22)14-6-7-15(18-10-14)20-9-8-19(11-12(2)3)16(21)13(20)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3
• InChIKey: JMPIMHJTLSBGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 6-(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)nicotinate

理论计算性质

JChem

• Acid pKa: 19.691507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5471613
• LogD (pH = 7.4): 2.5778878
• Log P: 2.578295
• 摩尔折射率: 89.3864 cm^3
• 极化性: 33.90287 Å^3
• 极化表面积: 62.74 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: 3.04
• LOG S: -4.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6