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

• ChemBase编号: 473984
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCCc1ccccc1)C(C)C
• InChI: InChI=1S/C24H31N3O3/c1-17(2)27-15-20(23(29)25-12-9-19-7-5-4-6-8-19)22(28)21(16-27)24(30)26-13-10-18(3)11-14-26/h4-8,15-18H,9-14H2,1-3H3,(H,25,29)
• InChIKey: AKTNCTJUSVUIQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8123305
• LogD (pH = 7.4): 2.8123312
• Log P: 2.8123312
• 摩尔折射率: 118.6198 cm^3
• 极化性: 45.161182 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: 1.67
• LOG S: -6.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5