2-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 366784
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CCc1c(C(=O)NCCc2ccc(cc2)O)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C24H33N3O3/c1-3-21-23(24(30)25-12-11-19-7-9-20(28)10-8-19)22(29)17-18(2)27(21)16-15-26-13-5-4-6-14-26/h7-10,17,28H,3-6,11-16H2,1-2H3,(H,25,30)
• InChIKey: DTJUWPJUQJWJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.5265875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51210845
• LogD (pH = 7.4): 2.2829187
• Log P: 2.9826977
• 摩尔折射率: 123.3761 cm^3
• 极化性: 46.08248 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.19
• LOG S: -5.01
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7