1-(2-butoxyacetyl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 672630
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1CCNCC1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O3/c1-2-3-10-24-12-16(22)21-9-8-19-11-15(21)17(23)20-14-6-4-13(18)5-7-14/h4-7,15,19H,2-3,8-12H2,1H3,(H,20,23)
• InChIKey: RNPSXSTZQBRNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27433524
• LogD (pH = 7.4): 1.1313905
• Log P: 1.2978563
• 摩尔折射率: 89.6653 cm^3
• 极化性: 34.191986 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7