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

• ChemBase编号: 754871
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-3-17-21-13(2)18(25-17)19(23)22-10-4-5-14(11-22)12-24-16-8-6-15(20)7-9-16/h6-9,14H,3-5,10-12H2,1-2H3
• InChIKey: OITJICVMVXUGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3851714
• LogD (pH = 7.4): 2.3851721
• Log P: 2.3851721
• 摩尔折射率: 92.0956 cm^3
• 极化性: 34.82922 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: 1.67
• LOG S: -3.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5