1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[2-(4-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 862308
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H28N2O3/c1-4-19-20(15(2)26-22-19)21(24)23-13-5-6-17(14-23)8-7-16-9-11-18(25-3)12-10-16/h9-12,17H,4-8,13-14H2,1-3H3
• InChIKey: ZVZAYYJSPQSBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.747853
• LogD (pH = 7.4): 3.74786
• Log P: 3.74786
• 摩尔折射率: 103.1137 cm^3
• 极化性: 38.717403 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4