1-{4-[(4-methyl-3-phenyl-1,2-oxazol-5-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 555691
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(onc1c1ccccc1)NC1CCN(C(=O)C)CC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1onc(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-16(14-6-4-3-5-7-14)19-22-17(12)18-15-8-10-20(11-9-15)13(2)21/h3-7,15,18H,8-11H2,1-2H3
• InChIKey: CCNMZHVVSYLZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-3-phenyl-1,2-oxazol-5-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-methyl-3-phenyl-1,2-oxazol-5-yl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-(4-methyl-3-phenyl-5-isoxazolyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.5536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6999565
• LogD (pH = 7.4): 1.7000567
• Log P: 1.7000579
• 摩尔折射率: 86.4748 cm^3
• 极化性: 33.53001 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.48
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3