2-phenyl-1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]ethan-1-one

• ChemBase编号: 630577
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-21(14-17-8-3-1-4-9-17)19-12-7-13-25(16-19)23(27)20-15-22(28-24-20)18-10-5-2-6-11-18/h1-6,8-11,15,19H,7,12-14,16H2
• InChIKey: WPILHFJYTSCFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]ethanone
• 别名: 2-phenyl-1-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.395794
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.981844
• LogD (pH = 7.4): 3.981844
• Log P: 3.981844
• 摩尔折射率: 107.5144 cm^3
• 极化性: 41.941227 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.65
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5