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

• ChemBase编号: 335442
• 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(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-3-17-18(13(2)25-21-17)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: WLALIBGYUBEQIR-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-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(3-ethyl-5-methyl-4-isoxazolyl)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): 2.9643147
• LogD (pH = 7.4): 2.9643216
• Log P: 2.9643216
• 摩尔折射率: 93.6597 cm^3
• 极化性: 34.82616 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: 2.41
• LOG S: -3.78
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5