3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 473506
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(=O)[nH]c(cc1)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc([nH]c1=O)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-24-10-6-13(7-11-24)12-17-22-19(26-23-17)15-2-3-16(21-18(15)25)14-4-8-20-9-5-14/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,21,25)
• InChIKey: CSWXWXYBIKAYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(pyridin-4-yl)-1H-pyridin-2-one
• 别名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2,4'-bipyridin-6(1H)-one

理论计算性质

JChem

• Acid pKa: 10.623241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2205548
• LogD (pH = 7.4): -0.37641662
• Log P: 0.97255963
• 摩尔折射率: 101.0427 cm^3
• 极化性: 37.099564 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.5
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4