ethyl 4-oxo-5-phenoxy-1-{2-[1-(propan-2-yl)piperidin-4-yl]ethyl}-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 854706
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(=O)c(cn(c1)CCC1CCN(CC1)C(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCC2CCN(CC2)C(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C24H32N2O4/c1-4-29-24(28)21-16-25(13-10-19-11-14-26(15-12-19)18(2)3)17-22(23(21)27)30-20-8-6-5-7-9-20/h5-9,16-19H,4,10-15H2,1-3H3
• InChIKey: MSDJIRSWFYRVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8648949
• LogD (pH = 7.4): 2.337968
• Log P: 4.164511
• 摩尔折射率: 118.8449 cm^3
• 极化性: 45.709427 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.98
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 9