N-[4-(2-fluorophenoxy)phenyl]-1-(2-oxopropanoyl)piperidine-4-carboxamide

• ChemBase编号: 763097
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(=O)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H21FN2O4/c1-14(25)21(27)24-12-10-15(11-13-24)20(26)23-16-6-8-17(9-7-16)28-19-5-3-2-4-18(19)22/h2-9,15H,10-13H2,1H3,(H,23,26)
• InChIKey: DKYDBYVBMLHPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-oxopropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-oxopropanoyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-pyruvoylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8566852
• LogD (pH = 7.4): 2.8566852
• Log P: 2.8566852
• 摩尔折射率: 102.7217 cm^3
• 极化性: 38.68397 Å^3
• 极化表面积: 75.71 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: 2.04
• LOG S: -3.75
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5