5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 539767
• 分子式: C16H19FN4O2S
• 平均质量: 350.4110632
• 单一同位素质量: 350.12127509
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3ncc(cn3)F)CC2)cc1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O2S/c1-24(22,23)15-4-2-13(3-5-15)12-20-6-8-21(9-7-20)16-18-10-14(17)11-19-16/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: BQPDABXKHULYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 极化性: 34.966434 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2712197
• LogD (pH = 7.4): 1.3894327
• Log P: 1.3911685
• 摩尔折射率: 91.9796 cm^3

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.86