5-phenyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 585322
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1CNCCC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NCC1CCCNC1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-10-12-5-4-8-17-9-12)14-11-19-21-15(14)13-6-2-1-3-7-13/h1-3,6-7,11-12,17H,4-5,8-10H2,(H,18,20)
• InChIKey: QDPJBFJAIXNYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-phenyl-N-(piperidin-3-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: 5-phenyl-N-(piperidin-3-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1026542
• LogD (pH = 7.4): -1.5579789
• Log P: 1.1252497
• 摩尔折射率: 81.3644 cm^3
• 极化性: 31.954737 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.12
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4