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

• ChemBase编号: 626610
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN1CCC(CC1)O)CC
• InChI: InChI=1S/C15H25N3O3/c1-3-11(4-2)16-15(20)14-9-13(21-17-14)10-18-7-5-12(19)6-8-18/h9,11-12,19H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: VJFSQTPLQVRNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3372755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5884963
• LogD (pH = 7.4): 0.6837132
• Log P: 0.7958431
• 摩尔折射率: 81.463 cm^3
• 极化性: 30.860544 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: -0.65
• LOG S: -2.11
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6