1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine

• ChemBase编号: 128585
• 分子式: C19H24BrN3O3
• 平均质量: 422.31616
• 单一同位素质量: 421.10010364
• SMILES: Brc1ccc(nc1OC)N1CCN(CC1)Cc1cc(OC)c(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(CC1)c1ccc(c(n1)OC)Br
• InChI: InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: VAKYVNYLCIABRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
• 别名: NGD-4715

登记号

• CAS号: 476322-70-0
• PubChem SID: 162222892
• PubChem CID: 9866893
• 维基百科标题: NGD-4715

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4231207
• LogD (pH = 7.4): 3.7780497
• Log P: 3.919864
• 摩尔折射率: 106.6318 cm^3
• 极化性: 40.502808 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true