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

• ChemBase编号: 692387
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)ocnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnco1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O3/c1-16-3-2-4-19(13-16)17-5-7-20(8-6-17)25-22(27)18-9-11-26(12-10-18)23(28)21-14-24-15-29-21/h2-8,13-15,18H,9-12H2,1H3,(H,25,27)
• InChIKey: LFTBHFKYPCJQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.80119
• LogD (pH = 7.4): 2.80119
• Log P: 2.8011901
• 摩尔折射率: 112.3533 cm^3
• 极化性: 42.963463 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: 2.21
• LOG S: -3.93
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4