N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 313391
• 分子式: C14H21FN4O
• 平均质量: 280.3411432
• 单一同位素质量: 280.16993953
• SMILES: c1(CN2CCN(CC(=O)NCC)CC2)ncccc1F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ncccc1F
• InChI: InChI=1S/C14H21FN4O/c1-2-16-14(20)11-19-8-6-18(7-9-19)10-13-12(15)4-3-5-17-13/h3-5H,2,6-11H2,1H3,(H,16,20)
• InChIKey: SEFNHJRORGDLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(3-fluoro-2-pyridinyl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.539463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92855847
• LogD (pH = 7.4): -0.021375643
• Log P: 0.019788276
• 摩尔折射率: 75.7402 cm^3
• 极化性: 29.208984 Å^3
• 极化表面积: 48.47 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: 1
• Log P: -0.28
• LOG S: -2.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5