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

• ChemBase编号: 506835
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14-7-8-16(20-13-14)19(24)9-11-23(12-10-19)18-21-17(25-22-18)15-5-3-2-4-6-15/h2-8,13,24H,9-12H2,1H3
• InChIKey: YWIMNGARBFMKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-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): 2.9921813
• LogD (pH = 7.4): 3.109039
• Log P: 3.1107724
• 摩尔折射率: 106.8891 cm^3
• 极化性: 36.401814 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: 1.82
• LOG S: -3.21
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3