methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 412538
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C24H29N3O5/c1-3-25-22(29)18-15-26(14-12-17-9-5-4-6-10-17)16-19(21(18)28)23(30)27-13-8-7-11-20(27)24(31)32-2/h4-6,9-10,15-16,20H,3,7-8,11-14H2,1-2H3,(H,25,29)
• InChIKey: FZPRBQATWDGTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[5-(ethylcarbamoyl)-4-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[5-[(ethylamino)carbonyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.147345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9445702
• LogD (pH = 7.4): 1.9445708
• Log P: 1.9445708
• 摩尔折射率: 120.2514 cm^3
• 极化性: 45.882183 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.62
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 6