4-(5-methylpyridin-2-yl)-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 546240
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CN1CCC(c2ncc(cc2)C)(CC1)O)C1OCCC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H24N4O3/c1-13-4-5-15(19-11-13)18(23)6-8-22(9-7-18)12-16-20-17(25-21-16)14-3-2-10-24-14/h4-5,11,14,23H,2-3,6-10,12H2,1H3
• InChIKey: LMSHDDGQICBTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88463116
• LogD (pH = 7.4): 1.2427158
• Log P: 1.2497196
• 摩尔折射率: 93.6467 cm^3
• 极化性: 35.718403 Å^3
• 极化表面积: 84.51 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: 7
• 质子供体: 1
• Log P: -0.86
• LOG S: 0.03
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 4