5-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 861690
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(N1CCOCC1)(CNC(=O)c1ncc(cc1)O)c1ncccc1
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c22-13-4-5-15(19-11-13)17(23)20-12-16(14-3-1-2-6-18-14)21-7-9-24-10-8-21/h1-6,11,16,22H,7-10,12H2,(H,20,23)
• InChIKey: YDRWKAPMMXUJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyridine-2-carboxamide
• 别名: 5-hydroxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8387494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44814542
• LogD (pH = 7.4): 0.3799153
• Log P: 0.5125477
• 摩尔折射率: 88.2575 cm^3
• 极化性: 34.128376 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -0.93
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5