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

• ChemBase编号: 323539
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1cccnc1N1CCCC(C1)O)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)9-15-10-17(26-22-15)19(25)21-11-14-5-3-7-20-18(14)23-8-4-6-16(24)12-23/h3,5,7,10,13,16,24H,4,6,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: INABSAMCTDJMAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4042845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2005824
• LogD (pH = 7.4): 1.8573108
• Log P: 1.880367
• 摩尔折射率: 100.4219 cm^3
• 极化性: 37.247295 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6