1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 436304
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-13-19(14-16(2)23-15)24-9-11-25(12-10-24)21(27)8-7-20(26)17-3-5-18(22)6-4-17/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: DUFQWMKEDDSSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.009118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.010771663
• LogD (pH = 7.4): 0.31010145
• Log P: 1.9221753
• 摩尔折射率: 102.7608 cm^3
• 极化性: 38.623802 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5