1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase编号: 161253
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: N1CCN(CC1)C(=O)C1Oc2c(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)(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)(2,2,3,3,5,5,6,6-^2H₈)piperazine
• 别名: (2,3-Dihydro-1,4-benzodioxin-2-yl)-1-piperazinyl-d8-methanone; 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]-piperazine-d8; 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine-d8

登记号

• PubChem SID: 162255388
• PubChem CID: 45038204

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

理化性质

• 溶解度: Dichloroform; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B203402

A labelled intermediate of Doxazosin.

参考文献

• Marilia, S., et al.: Bioorg. Med. Chem., 14, 8644 (2006)
• Yves, L., et al.: Bioorg. Med. Chem., 15, 2479 (2006)
• Sriram, D., et al.: J. Med. Chem., 50, 6232 (2006)