1-[1-(1,2-oxazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 464010
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nocc1
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H18N2O3/c1-13(20)17(14-5-3-2-4-6-14)8-10-19(11-9-17)16(21)15-7-12-22-18-15/h2-7,12H,8-11H2,1H3
• InChIKey: CPUCERLEOGSBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,2-oxazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(1,2-oxazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(3-isoxazolylcarbonyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1141884
• LogD (pH = 7.4): 2.1141884
• Log P: 2.1141884
• 摩尔折射率: 82.5288 cm^3
• 极化性: 30.999308 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.87
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3