1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 547619
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nnc(o1)COC)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C16H20N4O4/c1-11-3-4-12(17-9-11)16(22)5-7-20(8-6-16)15(21)14-19-18-13(24-14)10-23-2/h3-4,9,22H,5-8,10H2,1-2H3
• InChIKey: NIAGBEFDILPVQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8915232
• LogD (pH = 7.4): -0.77466667
• Log P: -0.77293324
• 摩尔折射率: 86.9655 cm^3
• 极化性: 32.326122 Å^3
• 极化表面积: 101.58 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: -0.92
• LOG S: -2.15
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 4