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

• ChemBase编号: 389940
• 分子式: C25H26FN3O4
• 平均质量: 451.4900432
• 单一同位素质量: 451.19073455
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C25H26FN3O4/c1-3-22-27-16(2)23(33-22)25(31)29-15-7-6-9-20(29)24(30)28-17-11-13-18(14-12-17)32-21-10-5-4-8-19(21)26/h4-5,8,10-14,20H,3,6-7,9,15H2,1-2H3,(H,28,30)
• InChIKey: YRFUJDKPEXNFHX-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-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N-[4-(2-fluorophenoxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.644527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7056975
• LogD (pH = 7.4): 3.705698
• Log P: 3.7056983
• 摩尔折射率: 121.8822 cm^3
• 极化性: 45.670868 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.35
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5