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

• ChemBase编号: 403869
• 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(cc1C)C)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C25H32N2O4/c1-4-31-24(30)25(13-8-12-20-10-6-5-7-11-20)14-9-15-27(17-25)23(29)21-18(2)16-19(3)26-22(21)28/h5-7,10-11,16H,4,8-9,12-15,17H2,1-3H3,(H,26,28)
• InChIKey: QABVPXLSJQFRQI-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-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(3-phenylpropyl)-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): 3.445191
• LogD (pH = 7.4): 3.4451034
• Log P: 3.4451928
• 摩尔折射率: 121.9809 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: 3.94
• LOG S: -5.54
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 6