5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 685633
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C16H25N3O3/c1-2-5-16(6-7-16)17-15(21)14-10-13(22-18-14)11-19-8-3-12(20)4-9-19/h10,12,20H,2-9,11H2,1H3,(H,17,21)
• InChIKey: CVRZOFUKWHBDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-propylcyclopropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.462428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69361967
• LogD (pH = 7.4): 0.57853615
• Log P: 0.69064766
• 摩尔折射率: 84.222 cm^3
• 极化性: 31.976475 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.22
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6