N-(4-fluorophenyl)-1-(3-hydroxypropanoyl)piperazine-2-carboxamide

• ChemBase编号: 774252
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H18FN3O3/c15-10-1-3-11(4-2-10)17-14(21)12-9-16-6-7-18(12)13(20)5-8-19/h1-4,12,16,19H,5-9H2,(H,17,21)
• InChIKey: IKJOFMNOIXFFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(3-hydroxypropanoyl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-1-(3-hydroxypropanoyl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-1-(3-hydroxypropanoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.382894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.004465
• LogD (pH = 7.4): -0.5986615
• Log P: -0.43215644
• 摩尔折射率: 75.7399 cm^3
• 极化性: 28.6375 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -2.71
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4