1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 434109
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O3/c1-3-17-18(20-13-24-17)19(22)21-10-4-5-15(11-21)12-23-16-8-6-14(2)7-9-16/h6-9,13,15H,3-5,10-12H2,1-2H3
• InChIKey: GRUDFNVELRJQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9888537
• LogD (pH = 7.4): 2.9888537
• Log P: 2.9888537
• 摩尔折射率: 92.6855 cm^3
• 极化性: 35.12027 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5