1-(4-fluorophenyl)-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butane-1,4-dione

• ChemBase编号: 381314
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H24FN3O2/c1-16-3-2-10-23-19(16)15-24-11-13-25(14-12-24)21(27)9-8-20(26)17-4-6-18(22)7-5-17/h2-7,10H,8-9,11-15H2,1H3
• InChIKey: YQPSXSNUAFMJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.009209
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8673644
• LogD (pH = 7.4): 2.0840662
• Log P: 2.087681
• 摩尔折射率: 102.2109 cm^3
• 极化性: 39.079414 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6