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

• ChemBase编号: 717158
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(C(=O)N(CC(C)C)C(C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCC(CC1)O)CC(C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-12(2)10-20(13(3)4)17(22)16-9-15(23-18-16)11-19-7-5-14(21)6-8-19/h9,12-14,21H,5-8,10-11H2,1-4H3
• InChIKey: GCGUNVZGWPLISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methylpropyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isobutyl-N-isopropylisoxazole-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): -0.16472049
• LogD (pH = 7.4): 1.1068534
• Log P: 1.2187777
• 摩尔折射率: 91.0559 cm^3
• 极化性: 34.52974 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