ethyl 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 400475
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(c(=O)c(cn(c1)CCN1CCC(CC1)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCN2CCC(CC2)O)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O5/c1-2-27-21(26)18-14-23(13-12-22-10-8-16(24)9-11-22)15-19(20(18)25)28-17-6-4-3-5-7-17/h3-7,14-16,24H,2,8-13H2,1H3
• InChIKey: LJGCYTJRRBUFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-hydroxypiperidin-1-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15621427
• LogD (pH = 7.4): 1.4968445
• Log P: 1.8738103
• 摩尔折射率: 106.4738 cm^3
• 极化性: 40.822315 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.41
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 8