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

• ChemBase编号: 575597
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C14H21N3O3/c1-16-11-12(3-4-13(16)18)14(19)15-5-2-6-17-7-9-20-10-8-17/h3-4,11H,2,5-10H2,1H3,(H,15,19)
• InChIKey: SOGKBIBVCVTAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-(3-morpholin-4-ylpropyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5931015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5932395
• LogD (pH = 7.4): -1.2042035
• Log P: -1.047571
• 摩尔折射率: 77.6191 cm^3
• 极化性: 29.23569 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.48
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5