N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 503030
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H20N4O3/c1-11-8-14(19-23-11)16(22)18-9-12-4-2-6-17-15(12)20-7-3-5-13(21)10-20/h2,4,6,8,13,21H,3,5,7,9-10H2,1H3,(H,18,22)
• InChIKey: KZHSHXOCOOJTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.359873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30249923
• LogD (pH = 7.4): 0.9592618
• Log P: 0.98228383
• 摩尔折射率: 86.9541 cm^3
• 极化性: 31.753061 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -3.8
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4