1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

• ChemBase编号: 476587
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CCN(C(=O)C(COc3c(C)cccc3)O)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)C(COc1ccccc1C)O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-6-4-5-7-18(14)27-13-17(25)20(26)24-10-8-23(9-11-24)19-16(3)21-12-15(2)22-19/h4-7,12,17,25H,8-11,13H2,1-3H3
• InChIKey: NEWWNLIILQUYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
• 别名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(2-methylphenoxy)-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.379306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1287713
• LogD (pH = 7.4): 1.1293242
• Log P: 1.1293359
• 摩尔折射率: 103.0315 cm^3
• 极化性: 39.24894 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.82
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5