ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 381132
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C25H32N2O4/c1-4-31-24(30)25(12-8-11-20-9-6-5-7-10-20)13-15-27(16-14-25)23(29)21-17-18(2)19(3)26-22(21)28/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H,26,28)
• InChIKey: HRNMNGGTHKQJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.002626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2892838
• LogD (pH = 7.4): 3.2891893
• Log P: 3.2892854
• 摩尔折射率: 122.1349 cm^3
• 极化性: 46.485275 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.63
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 6