1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 379271
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N2CC(O)CCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: OC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C16H19N3O4/c1-11-4-5-13(8-17-11)22-10-14-7-15(18-23-14)16(21)19-6-2-3-12(20)9-19/h4-5,7-8,12,20H,2-3,6,9-10H2,1H3
• InChIKey: JOKJCCSVADDGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: 1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011115053
• LogD (pH = 7.4): 0.19416025
• Log P: 0.1975972
• 摩尔折射率: 82.8912 cm^3
• 极化性: 31.312948 Å^3
• 极化表面积: 88.69 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: 0.43
• LOG S: -3.47
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4