2-ethoxy-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 699798
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(cc2)OCC)CCCC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-3-21-17-8-7-14(11-18-17)12-20-9-5-4-6-16(20)15-10-13(2)22-19-15/h7-8,10-11,16H,3-6,9,12H2,1-2H3
• InChIKey: XWRHATSDLNCLKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.785177
• LogD (pH = 7.4): 2.8581312
• Log P: 2.9229386
• 摩尔折射率: 86.5385 cm^3
• 极化性: 32.973793 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.23
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5