2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride

• ChemBase编号: 312758
• 分子式: C20H27Cl3F2N4O
• 平均质量: 483.8103864
• 单一同位素质量: 482.12185098
• SMILES: N1(Cc2cc(c(cc2)C)NC(=O)CNc2cc(c(cc2)F)F)CCNCC1.Cl.Cl.Cl
• Canonical SMILES: O=C(Nc1cc(ccc1C)CN1CCNCC1)CNc1ccc(c(c1)F)F.Cl.Cl.Cl
• InChI: InChI=1S/C20H24F2N4O.3ClH/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16;;;/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27);3*1H
• InChIKey: WSBRAHWNJBXXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride
• IUPAC传统名: 2-[(3,4-difluorophenyl)amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide trihydrochloride
• 别名: GW 791343 hydrochloride

登记号

• CAS号: 309712-55-8

理论计算性质

• Acid pKa: 13.513384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.59170324
• LogD (pH = 7.4): 0.7340245
• Log P: 2.5626028
• 摩尔折射率: 105.3858 cm^3
• 极化性: 38.56625 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: P2 Receptor

产品相关信息

• 成盐信息: Hydrochloride