N-[3-(3-fluorophenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 652145
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4cc(F)ccc4)ccc3)CC2)ocnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnco1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O3/c23-18-5-1-3-16(11-18)17-4-2-6-19(12-17)25-21(27)15-7-9-26(10-8-15)22(28)20-13-24-14-29-20/h1-6,11-15H,7-10H2,(H,25,27)
• InChIKey: QVBLJBKFPQQQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-fluorobiphenyl-3-yl)-1-(1,3-oxazol-5-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4304705
• LogD (pH = 7.4): 2.4304705
• Log P: 2.4304707
• 摩尔折射率: 107.5285 cm^3
• 极化性: 40.868145 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4