3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 144001
• 分子式: C10H11FN2O
• 平均质量: 194.2055432
• 单一同位素质量: 194.0855412
• SMILES: c1cc(cc(c1)F)C1C(=O)NCCN1
• Canonical SMILES: O=C1NCCNC1c1cccc(c1)F
• InChI: InChI=1S/C10H11FN2O/c11-8-3-1-2-7(6-8)9-10(14)13-5-4-12-9/h1-3,6,9,12H,4-5H2,(H,13,14)
• InChIKey: JIUBPDWZQUSIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)piperazin-2-one
• 别名: 3-(3-Fluorophenyl)piperazin-2-one; 3-(3-fluorophenyl)piperazin-2-one

登记号

• MDL号: MFCD07373573
• PubChem SID: 162238218
• PubChem CID: 45791036

理论计算性质

• Acid pKa: 13.085255
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.16174915
• LogD (pH = 7.4): 0.5832793
• Log P: 0.6094447
• 摩尔折射率: 50.1022 cm^3
• 极化性: 19.378471 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C10H11FN2O

详细说明

Sigma Aldrich - CBR00459

Other Notes
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