ethyl 4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 445510
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H25N3O4/c1-4-24-17(23)20-9-7-12(8-10-20)18-15(21)13-5-6-14(11(2)3)19-16(13)22/h5-6,11-12H,4,7-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: BESZQFSDZYNTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-isopropyl-2-oxo-1H-pyridine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.694602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3402032
• LogD (pH = 7.4): 0.34001073
• Log P: 0.34020594
• 摩尔折射率: 91.7477 cm^3
• 极化性: 34.468876 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.25
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5