4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3-fluorophenol

• ChemBase编号: 712530
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H19FN4O2/c1-11-10-19-12(2)16(20-11)21-5-7-22(8-6-21)17(24)14-4-3-13(23)9-15(14)18/h3-4,9-10,23H,5-8H2,1-2H3
• InChIKey: KQYGRWJEELGYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3-fluorophenol
• IUPAC传统名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3-fluorophenol
• 别名: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-3-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.6630855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2669507
• LogD (pH = 7.4): 1.0829958
• Log P: 1.2704676
• 摩尔折射率: 88.8584 cm^3
• 极化性: 32.60381 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2