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

• ChemBase编号: 477701
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)CCC
• InChI: InChI=1S/C16H27N3O3/c1-3-7-19(8-4-2)16(21)15-11-14(22-17-15)12-18-9-5-13(20)6-10-18/h11,13,20H,3-10,12H2,1-2H3
• InChIKey: ODYALBYEDPHICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dipropyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dipropyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dipropylisoxazole-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): -0.42382362
• LogD (pH = 7.4): 0.8478094
• Log P: 0.95975214
• 摩尔折射率: 86.6895 cm^3
• 极化性: 32.69453 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.01
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7