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

• ChemBase编号: 460777
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CCC(c2ncc(cc2)C)(CC1)O)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-14-4-5-16(21-11-14)19(25)6-9-24(10-7-19)13-17-22-18(23-26-17)15-3-2-8-20-12-15/h2-5,8,11-12,25H,6-7,9-10,13H2,1H3
• InChIKey: IHMQXYOHWBFZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]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): 0.118650995
• LogD (pH = 7.4): 1.421378
• Log P: 1.5390767
• 摩尔折射率: 108.5368 cm^3
• 极化性: 37.745125 Å^3
• 极化表面积: 88.17 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: 0.9
• LOG S: -1.52
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4