2-(2,4-difluorophenoxy)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 645104
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CCN(c2ccncc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H17F2N3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
• InChIKey: AQQMRWSOZSLZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.55798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7570079
• LogD (pH = 7.4): 0.9053165
• Log P: 1.7399386
• 摩尔折射率: 85.0459 cm^3
• 极化性: 31.79037 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4