4-(5-fluoropentyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 668327
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(=O)N(CCN(C1C)CCCCCF)c1ccc(cc1)OC
• Canonical SMILES: FCCCCCN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H25FN2O2/c1-14-17(21)20(15-6-8-16(22-2)9-7-15)13-12-19(14)11-5-3-4-10-18/h6-9,14H,3-5,10-13H2,1-2H3
• InChIKey: YXMCVQTXZNOCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropentyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(5-fluoropentyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(5-fluoropentyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.57729
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.286146
• LogD (pH = 7.4): 2.3633978
• Log P: 2.4289696
• 摩尔折射率: 85.1652 cm^3
• 极化性: 32.94412 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7