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

• ChemBase编号: 584739
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H24FN3O4/c1-2-17-15-22(32-27-17)24(30)28-13-11-16(12-14-28)23(29)26-18-7-9-19(10-8-18)31-21-6-4-3-5-20(21)25/h3-10,15-16H,2,11-14H2,1H3,(H,26,29)
• InChIKey: YFJGPIPZYRLTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-ethyl-5-isoxazolyl)carbonyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5380917
• LogD (pH = 7.4): 3.5380924
• Log P: 3.5380924
• 摩尔折射率: 118.5841 cm^3
• 极化性: 43.913574 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: 2.97
• LOG S: -7.18
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5