5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 613101
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC(n1ncc(c1)C)C
• InChI: InChI=1S/C17H25N5O3/c1-12-8-19-22(10-12)13(2)9-18-17(24)16-7-15(25-20-16)11-21-5-3-14(23)4-6-21/h7-8,10,13-14,23H,3-6,9,11H2,1-2H3,(H,18,24)
• InChIKey: ROVDPLVBZGSPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.193346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2475122
• LogD (pH = 7.4): 0.024846993
• Log P: 0.13699272
• 摩尔折射率: 105.7 cm^3
• 极化性: 35.370007 Å^3
• 极化表面积: 96.42 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: -1.52
• LOG S: -1.75
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6