1-[4-phenyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 697199
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-3-7-18-17(14-21-25-18)19(24)22-12-10-20(11-13-22,15(2)23)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3
• InChIKey: ORPHAAWKYYBNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-phenyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-phenyl-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethanone
• 别名: 1-{4-phenyl-1-[(5-propyl-4-isoxazolyl)carbonyl]-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): 2.89499
• LogD (pH = 7.4): 2.8949904
• Log P: 2.8949904
• 摩尔折射率: 97.1755 cm^3
• 极化性: 36.43057 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: 1.74
• LOG S: -3.17
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5