1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine

• ChemBase编号: 24856
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: C1(C(=O)N2CCNCC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCNCC1
• InChI: InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2
• InChIKey: FLUPDJNTYCSBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazine; 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]-piperazine; (2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone; 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine; 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine; 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine; 1-(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)-piperazine

登记号

• CAS号: 70918-00-2
• MDL号: MFCD01837119
• PubChem SID: 160988163
• PubChem CID: 2735449

理论计算性质

• Acid pKa: 12.670541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.993973
• LogD (pH = 7.4): -0.27994475
• Log P: 0.2807991
• 摩尔折射率: 65.2163 cm^3
• 极化性: 25.86707 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false