methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5,8-difluoroquinoline-2-carboxylate

• ChemBase编号: 94500
• 分子式: C20H23F2N3O4
• 平均质量: 407.4111264
• 单一同位素质量: 407.16566267
• SMILES: n1c(cc(c2c(ccc(c12)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)c(F)ccc2F
• InChI: InChI=1S/C20H23F2N3O4/c1-20(2,3)29-19(27)25-9-7-24(8-10-25)15-11-14(18(26)28-4)23-17-13(22)6-5-12(21)16(15)17/h5-6,11H,7-10H2,1-4H3
• InChIKey: KBYYWSXKWDXYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5,8-difluoroquinoline-2-carboxylate
• IUPAC传统名: methyl 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-5,8-difluoroquinoline-2-carboxylate
• 别名: Methyl 5,8-difluoro-4-(piperazin-1-yl-N-BOC protected)quinoline-2-carboxylate

登记号

• MDL号: MFCD08458036
• PubChem SID: 162081154
• PubChem CID: 26985165

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4606967
• LogD (pH = 7.4): 3.460937
• Log P: 3.4609401
• 摩尔折射率: 102.2445 cm^3
• 极化性: 39.681213 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true