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

• ChemBase编号: 633598
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O2/c1-3-18-19(14(2)25-22-18)20(24)23-12-4-5-16(13-23)7-6-15-8-10-17(21)11-9-15/h8-11,16H,3-7,12-13H2,1-2H3
• InChIKey: GXKJBXPCJTXEGT-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-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0482264
• LogD (pH = 7.4): 4.048233
• Log P: 4.048233
• 摩尔折射率: 96.8669 cm^3
• 极化性: 35.875095 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5