1-(4-fluorophenyl)-4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 742393
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C20H22FN3O2/c1-14-22-11-8-18(23-14)15-9-12-24(13-10-15)20(26)7-6-19(25)16-2-4-17(21)5-3-16/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3
• InChIKey: UDUFVISCLXMPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.01752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0660717
• LogD (pH = 7.4): 2.066372
• Log P: 2.0663757
• 摩尔折射率: 96.8625 cm^3
• 极化性: 36.68125 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5