ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 699355
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(CC(CCC1=O)(c1ccccc1)C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-3-25-19(24)21-13-10-17(11-14-21)22-15-20(2,12-9-18(22)23)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: YEBUUMZIGJULSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 5-methyl-2-oxo-5-phenyl-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1952121
• LogD (pH = 7.4): 2.1952126
• Log P: 2.1952126
• 摩尔折射率: 96.8148 cm^3
• 极化性: 37.76205 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4