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

• ChemBase编号: 504062
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC1(CC1)CC(C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C17H27N3O3/c1-12(2)10-17(5-6-17)18-16(22)15-9-14(23-19-15)11-20-7-3-13(21)4-8-20/h9,12-13,21H,3-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: WLTNCQNQNJNGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.462311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40660048
• LogD (pH = 7.4): 0.8655552
• Log P: 0.97766674
• 摩尔折射率: 88.7706 cm^3
• 极化性: 33.810307 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: -0.27
• LOG S: -2.62
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6