4-(hydroxymethyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

• ChemBase编号: 711516
• 分子式: C11H19N3O3
• 平均质量: 241.28686
• 单一同位素质量: 241.14264148
• SMILES: c1(nc(on1)CCC)N1CCC(CC1)(O)CO
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C11H19N3O3/c1-2-3-9-12-10(13-17-9)14-6-4-11(16,8-15)5-7-14/h15-16H,2-8H2,1H3
• InChIKey: OLAWPVDPIQBQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2579957
• LogD (pH = 7.4): 0.2579968
• Log P: 0.257997
• 摩尔折射率: 64.6235 cm^3
• 极化性: 23.672382 Å^3
• 极化表面积: 82.62 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: 2
• Log P: -0.67
• LOG S: -0.39
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4