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

• ChemBase编号: 618421
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: C(=O)(N1CCN(C(=O)COc2c(cc(cc2)F)F)CC1)C1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H20F2N2O4/c18-12-3-4-14(13(19)10-12)25-11-16(22)20-5-7-21(8-6-20)17(23)15-2-1-9-24-15/h3-4,10,15H,1-2,5-9,11H2
• InChIKey: JIYNLKSESDEMCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.557766
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7370174
• LogD (pH = 7.4): 0.7370174
• Log P: 0.7370174
• 摩尔折射率: 84.7152 cm^3
• 极化性: 32.463165 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4