2-(diethylamino)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 394083
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(N2CCOCC2)c(CNC(=O)CN(CC)CC)cccn1
• Canonical SMILES: CCN(CC(=O)NCc1cccnc1N1CCOCC1)CC
• InChI: InChI=1S/C16H26N4O2/c1-3-19(4-2)13-15(21)18-12-14-6-5-7-17-16(14)20-8-10-22-11-9-20/h5-7H,3-4,8-13H2,1-2H3,(H,18,21)
• InChIKey: AAZGUFZVPLGFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-{[2-(4-morpholinyl)-3-pyridinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.326605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.386517
• LogD (pH = 7.4): 0.025651895
• Log P: 0.7893038
• 摩尔折射率: 88.5611 cm^3
• 极化性: 33.52393 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4