1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(4-fluorophenyl)piperidine

• ChemBase编号: 340626
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: N1(Cc2onc(c2)CC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O/c1-2-15-11-16(21-19-15)12-20-10-4-3-5-17(20)13-6-8-14(18)9-7-13/h6-9,11,17H,2-5,10,12H2,1H3
• InChIKey: FYISWIPGPFIYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8502514
• LogD (pH = 7.4): 3.4733038
• Log P: 3.8084035
• 摩尔折射率: 81.7798 cm^3
• 极化性: 31.00106 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.93
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4