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

• ChemBase编号: 347866
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(C(=O)N(C(CC(C)C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CC(CC(N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-12(2)9-13(3)19(4)17(22)16-10-15(23-18-16)11-20-7-5-14(21)6-8-20/h10,12-14,21H,5-9,11H2,1-4H3
• InChIKey: ITFCWYXMFCICJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1549949
• LogD (pH = 7.4): 1.1166409
• Log P: 1.2285845
• 摩尔折射率: 90.9853 cm^3
• 极化性: 34.529747 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.72
• LOG S: -2.25
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6