1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,3-diphenylpiperidine

• ChemBase编号: 615095
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H26N2O2/c1-3-21-22(18(2)28-25-21)23(27)26-16-10-15-24(17-26,19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14H,3,10,15-17H2,1-2H3
• InChIKey: WJTXEBSKQRJOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5281916
• LogD (pH = 7.4): 4.5281987
• Log P: 4.5281987
• 摩尔折射率: 122.436 cm^3
• 极化性: 42.182693 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.93
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4