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

• ChemBase编号: 634488
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C23H38N4O3/c1-3-20-22(23(29)24-8-7-11-26-14-16-30-17-15-26)21(28)18-19(2)27(20)13-12-25-9-5-4-6-10-25/h18H,3-17H2,1-2H3,(H,24,29)
• InChIKey: VLFMACXGMZRMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2339296
• LogD (pH = 7.4): 0.3999204
• Log P: 1.3165584
• 摩尔折射率: 123.9866 cm^3
• 极化性: 46.584927 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.79
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8