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

• ChemBase编号: 669330
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: N1(C(=O)c2nocc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1nocc1
• InChI: InChI=1S/C17H19FN2O2/c18-15-7-5-13(6-8-15)3-4-14-2-1-10-20(12-14)17(21)16-9-11-22-19-16/h5-9,11,14H,1-4,10,12H2
• InChIKey: SKMAWJZGWRWARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-(3-isoxazolylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4026163
• LogD (pH = 7.4): 3.4026163
• Log P: 3.4026163
• 摩尔折射率: 82.1268 cm^3
• 极化性: 30.530748 Å^3
• 极化表面积: 46.34 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: 1.82
• LOG S: -2.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4