5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 482425
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1ncccc1C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C18H24N4O3/c1-13-4-2-7-19-16(13)6-8-20-18(24)17-10-15(25-21-17)12-22-9-3-5-14(23)11-22/h2,4,7,10,14,23H,3,5-6,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: OTNNFHKKYUCHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8214065
• LogD (pH = 7.4): 0.639066
• Log P: 0.773525
• 摩尔折射率: 94.7009 cm^3
• 极化性: 35.791782 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: 6
• 质子供体: 2
• Log P: -1.15
• LOG S: -0.74
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6