2-hydroxy-4-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pentan-1-one

• ChemBase编号: 769062
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(noc1C)C1CCN(C(=O)C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)c1noc(n1)C)O)C
• InChI: InChI=1S/C14H23N3O3/c1-9(2)8-12(18)14(19)17-6-4-11(5-7-17)13-15-10(3)20-16-13/h9,11-12,18H,4-8H2,1-3H3
• InChIKey: RAABROVDOJYPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pentan-1-one
• IUPAC传统名: 2-hydroxy-4-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pentan-1-one
• 别名: 4-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.164231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1943277
• LogD (pH = 7.4): 1.194327
• Log P: 1.1943278
• 摩尔折射率: 75.6064 cm^3
• 极化性: 28.6172 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.88
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4