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

• ChemBase编号: 837444
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)c(nco1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ocnc1C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H22FN3O4/c1-15-21(30-14-25-15)23(29)27-12-10-16(11-13-27)22(28)26-17-6-8-18(9-7-17)31-20-5-3-2-4-19(20)24/h2-9,14,16H,10-13H2,1H3,(H,26,28)
• InChIKey: SUUPMGDZSVLQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 2.4149024
• LogD (pH = 7.4): 2.4149024
• Log P: 2.4149027
• 摩尔折射率: 113.2246 cm^3
• 极化性: 42.08159 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.74
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5