1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 456711
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(noc1C1CC1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-11-2-5-13(17-10-11)16(21)6-8-20(9-7-16)15-18-14(22-19-15)12-3-4-12/h2,5,10,12,21H,3-4,6-9H2,1H3
• InChIKey: FPOLVJBRHFVJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8702722
• LogD (pH = 7.4): 1.9871297
• Log P: 1.9888631
• 摩尔折射率: 83.6274 cm^3
• 极化性: 30.875336 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.05
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3