ethyl 1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 329252
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C24H31NO5/c1-5-29-22(28)24(14-18-10-7-6-9-17(18)2)11-8-12-25(16-24)21(27)20-13-19(26)15-23(3,4)30-20/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3
• InChIKey: KQGDEMFNNVZFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.369102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.538311
• LogD (pH = 7.4): 3.5383122
• Log P: 3.5383122
• 摩尔折射率: 115.6734 cm^3
• 极化性: 44.44866 Å^3
• 极化表面积: 72.91 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.93
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4