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

• ChemBase编号: 674720
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O3/c1-2-16-17(20-12-24-16)18(22)21-8-4-5-13(10-21)11-23-15-7-3-6-14(19)9-15/h3,6-7,9,12-13H,2,4-5,8,10-11H2,1H3
• InChIKey: LLFFAIRYMQUAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6181343
• LogD (pH = 7.4): 2.6181343
• Log P: 2.6181343
• 摩尔折射率: 87.8607 cm^3
• 极化性: 33.073097 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: 1.96
• LOG S: -3.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5