ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 450496
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-4-30-23(29)24(13-11-19-9-6-5-7-10-19)12-8-14-26(16-24)22(28)20-17(2)15-18(3)25-21(20)27/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3,(H,25,27)
• InChIKey: TWSPCLNFJVGRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.033956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0006223
• LogD (pH = 7.4): 3.0005348
• Log P: 3.0006242
• 摩尔折射率: 117.3799 cm^3
• 极化性: 44.720234 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.31
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 5