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

• ChemBase编号: 468496
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1COC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COCc1onc(n1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C16H22N4O3/c1-12-3-4-13(17-9-12)16(21)5-7-20(8-6-16)10-14-18-15(11-22-2)23-19-14/h3-4,9,21H,5-8,10-11H2,1-2H3
• InChIKey: AJZAPOURAOSATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(5-methylpyridin-2-yl)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): 0.31953385
• LogD (pH = 7.4): 0.69248956
• Log P: 0.6999344
• 摩尔折射率: 86.3604 cm^3
• 极化性: 32.76893 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.69
• LOG S: 0.07
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5