2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol

• ChemBase编号: 58731
• 分子式: C14H20I2N2O
• 平均质量: 486.13034
• 单一同位素质量: 485.96650927
• SMILES: c1(cc(c(c(c1)CN(C1CCN(CC1)C)C)O)I)I
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc(I)cc(c1O)I)C
• InChI: InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3
• InChIKey: IAJFTEUXEMKNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
• IUPAC传统名: 2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol
• 别名: 2,4-Diiodo-6-{[methyl(1-methylpiperidin-4-yl)-amino]methyl}phenol

登记号

• MDL号: MFCD01653255
• PubChem SID: 162063494
• PubChem CID: 2845841

理论计算性质

• Acid pKa: 6.181101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3934732
• LogD (pH = 7.4): 1.8794079
• Log P: 2.1305742
• 摩尔折射率: 98.7577 cm^3
• 极化性: 38.31707 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 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