2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 361772
• 分子式: C14H18F2N4O2
• 平均质量: 312.3151264
• 单一同位素质量: 312.13978228
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)ncc(cc1F)F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C14H18F2N4O2/c1-2-17-12(21)9-19-3-5-20(6-4-19)14(22)13-11(16)7-10(15)8-18-13/h7-8H,2-6,9H2,1H3,(H,17,21)
• InChIKey: OKXFGRPMNFRJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-{4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.15922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35859203
• LogD (pH = 7.4): -0.17937407
• Log P: -0.1765357
• 摩尔折射率: 76.4359 cm^3
• 极化性: 28.537071 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.41
• LOG S: -2.44
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4