methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-6-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase编号: 94499
• 分子式: C21H24F3N3O4
• 平均质量: 439.4281696
• 单一同位素质量: 439.17189092
• SMILES: n1c(cc(c2cc(ccc12)C(F)(F)F)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N2CCN(CC2)C(=O)OC(C)(C)C)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-20(2,3)31-19(29)27-9-7-26(8-10-27)17-12-16(18(28)30-4)25-15-6-5-13(11-14(15)17)21(22,23)24/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: HPQVAASFXFTHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-6-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC传统名: methyl 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-6-(trifluoromethyl)quinoline-2-carboxylate
• 别名: Methyl 4-(piperazin-1-yl-N-BOC protected)-6-(trifluoromethyl)quinoline-2-carboxylate

登记号

• MDL号: MFCD08458035
• PubChem SID: 162081153
• PubChem CID: 26985163

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9223025
• LogD (pH = 7.4): 4.051452
• Log P: 4.053385
• 摩尔折射率: 107.7854 cm^3
• 极化性: 41.346546 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true