N,6-dimethyl-N-[4-(morpholin-4-yl)butyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 569486
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N(CCCCN2CCOCC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1cc(C)[nH]c(=O)c1)CCCCN1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-13-11-14(12-15(20)17-13)16(21)18(2)5-3-4-6-19-7-9-22-10-8-19/h11-12H,3-10H2,1-2H3,(H,17,20)
• InChIKey: AKEIIGQGZSDZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[4-(morpholin-4-yl)butyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[4-(morpholin-4-yl)butyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: N,6-dimethyl-N-(4-morpholin-4-ylbutyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.153282
• LogD (pH = 7.4): -0.5945727
• Log P: -0.32813552
• 摩尔折射率: 88.0828 cm^3
• 极化性: 32.90776 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: -0.8
• LOG S: -2.07
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6