4-(2-methoxyphenoxy)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 820378
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H20N2O4/c1-12-11-14(18-23-12)17(20)19-9-7-13(8-10-19)22-16-6-4-3-5-15(16)21-2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: AWUSWBLLBNZYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-(2-methoxyphenoxy)-1-[(5-methyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7157352
• LogD (pH = 7.4): 1.7157352
• Log P: 1.7157352
• 摩尔折射率: 85.5969 cm^3
• 极化性: 32.230804 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4