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

• ChemBase编号: 669142
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C18H24N4O3/c1-2-15(16-5-3-4-8-19-16)20-18(24)17-11-14(25-21-17)12-22-9-6-13(23)7-10-22/h3-5,8,11,13,15,23H,2,6-7,9-10,12H2,1H3,(H,20,24)
• InChIKey: MOBWIQPSYQFPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74172527
• LogD (pH = 7.4): 0.5446853
• Log P: 0.6569746
• 摩尔折射率: 94.199 cm^3
• 极化性: 35.86432 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: -1.11
• LOG S: -0.77
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6