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

• ChemBase编号: 633380
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1CCOC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COCCc1noc(n1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H24N4O3/c1-13-3-4-14(18-11-13)17(22)6-8-21(9-7-17)12-16-19-15(20-24-16)5-10-23-2/h3-4,11,22H,5-10,12H2,1-2H3
• InChIKey: IYEXKGSYDFUBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1481883
• LogD (pH = 7.4): 0.84041286
• Log P: 0.89071476
• 摩尔折射率: 91.0598 cm^3
• 极化性: 34.528286 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.17
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6