1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 3024
• 分子式: C20H20F3N3O5
• 平均质量: 439.3851096
• 单一同位素质量: 439.13550542
• SMILES: N1(CCN(CC1)CCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cc(O)c(c(c1)[N+](=O)[O-])O)CCN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
• InChIKey: KVIVJQWOYSWCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: @BIA
• 别名: BIA

登记号

• PubChem SID: 160966471; 46506639
• PubChem CID: 4369285

理论计算性质

JChem

• Acid pKa: 4.924507
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4105637
• LogD (pH = 7.4): 2.123647
• Log P: 2.4561243
• 摩尔折射率: 108.398 cm^3
• 极化性: 39.124237 Å^3
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -4.01
• 溶解度: 4.34e-02 g/l

详细说明

DrugBank - DB03336

Drug information: experimental