3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 682700
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1c(onc1CC)C)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-14-16(12(2)22-19-14)17(21)20-10-5-4-8-15(20)13-7-6-9-18-11-13/h6-7,9,11,15H,3-5,8,10H2,1-2H3
• InChIKey: MWLWXKHCYVXOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• 别名: 3-{1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0155911
• LogD (pH = 7.4): 2.083232
• Log P: 2.084185
• 摩尔折射率: 85.0078 cm^3
• 极化性: 31.699425 Å^3
• 极化表面积: 59.23 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: 0.83
• LOG S: -0.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3