2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine

• ChemBase编号: 501769
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3nccnc3C)CC2)cc1)C
• Canonical SMILES: Cc1nccnc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-14-17(19-8-7-18-14)21-11-9-20(10-12-21)13-15-3-5-16(6-4-15)24(2,22)23/h3-8H,9-13H2,1-2H3
• InChIKey: FMPJDPQXGQQGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• IUPAC传统名: 2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• 别名: 2-methyl-3-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63640267
• LogD (pH = 7.4): 0.7814722
• Log P: 0.78367376
• 摩尔折射率: 95.7441 cm^3
• 极化性: 37.01853 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4