2-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 123588
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)COc2ccc(N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)COc1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O2/c1-15-6-8-16(9-7-15)13(17)10-18-12-4-2-11(14)3-5-12/h2-5H,6-10,14H2,1H3
• InChIKey: IKTPGVJDWUQQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 2-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

登记号

• PubChem SID: 162217941
• PubChem CID: 13839894

理论计算性质

• Acid pKa: 16.563084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.56657
• LogD (pH = 7.4): -0.16970202
• Log P: -0.047838997
• 摩尔折射率: 70.9719 cm^3
• 极化性: 27.043676 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true