6-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 773113
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(=O)[nH]c(c2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-12-10-13(11-15(22)18-12)16(23)19-14-2-4-20(5-3-14)17(24)21-6-8-25-9-7-21/h10-11,14H,2-9H2,1H3,(H,18,22)(H,19,23)
• InChIKey: QMBVFOUGLJNVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7802742
• LogD (pH = 7.4): -1.7803757
• Log P: -1.7802714
• 摩尔折射率: 93.8494 cm^3
• 极化性: 34.909336 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.98
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2