4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 425503
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C(=O)(N1CCOCC1)c1cc(c2cc(cnc2)C)ncc1
• Canonical SMILES: Cc1cncc(c1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H17N3O2/c1-12-8-14(11-17-10-12)15-9-13(2-3-18-15)16(20)19-4-6-21-7-5-19/h2-3,8-11H,4-7H2,1H3
• InChIKey: AAQROBDQJXITHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(5-methylpyridin-3-yl)pyridine-4-carbonyl]morpholine
• 别名: 5'-methyl-4-(morpholin-4-ylcarbonyl)-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0968336
• LogD (pH = 7.4): 1.1629608
• Log P: 1.16389
• 摩尔折射率: 79.4959 cm^3
• 极化性: 31.410181 Å^3
• 极化表面积: 55.32 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: 0
• Log P: -0.3
• LOG S: -2.32
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2