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

• ChemBase编号: 734013
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1C)c1cnc(N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-5-16(20-11-13)19(25)7-9-24(10-8-19)17-6-4-15(12-21-17)18-22-14(2)23-26-18/h3-6,11-12,25H,7-10H2,1-2H3
• InChIKey: PEUJSCOSRXPDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.273907
• LogD (pH = 7.4): 2.4745753
• Log P: 2.4774926
• 摩尔折射率: 109.7241 cm^3
• 极化性: 37.28122 Å^3
• 极化表面积: 88.17 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3