2-(morpholin-4-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 432233
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(N2CCOCC2)nccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H24N4O3/c1-2-6-21-12-13(11-15(21)22)19-17(23)14-4-3-5-18-16(14)20-7-9-24-10-8-20/h3-5,13H,2,6-12H2,1H3,(H,19,23)
• InChIKey: IMNFNHPMQZWNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: 2-morpholin-4-yl-N-(5-oxo-1-propylpyrrolidin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.281882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30337265
• LogD (pH = 7.4): 0.43488204
• Log P: 0.43686873
• 摩尔折射率: 91.0662 cm^3
• 极化性: 34.15152 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5