1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase编号: 319337
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: c1(C(=O)C2CN(C(=O)CCCN3C(=O)CCCC3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCCN1CCCCC1=O)F
• InChI: InChI=1S/C21H26F2N2O3/c22-16-8-9-18(23)17(13-16)21(28)15-5-3-12-25(14-15)20(27)7-4-11-24-10-2-1-6-19(24)26/h8-9,13,15H,1-7,10-12,14H2
• InChIKey: PHJRHRBFJTZKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC传统名: 1-{4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl}piperidin-2-one
• 别名: 1-{4-[3-(2,5-difluorobenzoyl)-1-piperidinyl]-4-oxobutyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.3296795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001363
• LogD (pH = 7.4): 2.0013633
• Log P: 2.0013633
• 摩尔折射率: 101.388 cm^3
• 极化性: 38.39222 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.86
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6