4-fluoro-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 658321
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(c3nc(ccc3)C)CC2)c(cc1)F)N
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN4O3S/c1-12-3-2-4-16(20-12)21-7-9-22(10-8-21)17(23)14-11-13(26(19,24)25)5-6-15(14)18/h2-6,11H,7-10H2,1H3,(H2,19,24,25)
• InChIKey: NVBVCEVLLMRSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.551425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2441604
• LogD (pH = 7.4): 1.0581865
• Log P: 1.266366
• 摩尔折射率: 96.6008 cm^3
• 极化性: 36.446037 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.91
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3