N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 680604
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nocc1)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccon1)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C17H20FN3O2/c18-14-6-4-13(5-7-14)16(21-9-2-1-3-10-21)12-19-17(22)15-8-11-23-20-15/h4-8,11,16H,1-3,9-10,12H2,(H,19,22)
• InChIKey: WBDKOIAGUMQANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.295922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8067915
• LogD (pH = 7.4): 2.3451903
• Log P: 2.5939107
• 摩尔折射率: 85.7634 cm^3
• 极化性: 32.13043 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 0.99
• LOG S: -2.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5