1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 775955
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C26H29N3O3/c1-4-23-27-18(3)24(32-23)26(31)29-13-7-11-21(16-29)25(30)28-22-12-6-10-20(15-22)19-9-5-8-17(2)14-19/h5-6,8-10,12,14-15,21H,4,7,11,13,16H2,1-3H3,(H,28,30)
• InChIKey: YLNTWJCSICLESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9120677
• LogD (pH = 7.4): 3.9120681
• Log P: 3.9120684
• 摩尔折射率: 125.8584 cm^3
• 极化性: 48.338783 Å^3
• 极化表面积: 75.44 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: 4.16
• LOG S: -7.37
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4