N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 710462
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CC(CCC1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C23H29N3O3/c1-3-24-22(28)19-15-25(13-11-18-9-5-4-6-10-18)16-20(21(19)27)23(29)26-12-7-8-17(2)14-26/h4-6,9-10,15-17H,3,7-8,11-14H2,1-2H3,(H,24,28)
• InChIKey: SDHOOGOBKXVRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N-ethyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4737089
• LogD (pH = 7.4): 2.47371
• Log P: 2.47371
• 摩尔折射率: 114.124 cm^3
• 极化性: 43.244446 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.95
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5