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

• ChemBase编号: 671319
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCCCc1ccccc1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c23-16-8-11-22(12-9-16)14-17-13-18(21-25-17)19(24)20-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,13,16,23H,4,7-12,14H2,(H,20,24)
• InChIKey: DJMUIHPUMARXCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.21642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05069809
• LogD (pH = 7.4): 1.3229675
• Log P: 1.4351183
• 摩尔折射率: 97.2162 cm^3
• 极化性: 36.744877 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.05
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7