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

• ChemBase编号: 787913
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C17H27N3O3/c1-13(2)15-6-5-14(17(22)19(15)3)16(21)18-7-4-8-20-9-11-23-12-10-20/h5-6,13H,4,7-12H2,1-3H3,(H,18,21)
• InChIKey: ODIIQPUHFYCNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-[3-(morpholin-4-yl)propyl]-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.516017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3514818
• LogD (pH = 7.4): 0.037553724
• Log P: 0.19418626
• 摩尔折射率: 92.5089 cm^3
• 极化性: 34.74531 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.04
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6