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

• ChemBase编号: 342701
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC(=C)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CC(=C)C)C
• InChI: InChI=1S/C15H23N3O3/c1-11(2)9-17(3)15(20)14-8-13(21-16-14)10-18-6-4-12(19)5-7-18/h8,12,19H,1,4-7,9-10H2,2-3H3
• InChIKey: UANUHKVWPYABQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(2-methylprop-2-en-1-yl)isoxazole-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): -1.2078562
• LogD (pH = 7.4): 0.06376385
• Log P: 0.17570254
• 摩尔折射率: 81.589 cm^3
• 极化性: 30.613993 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.26
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5