ethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

• ChemBase编号: 60974
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-3-25-17(24)16-12-20-18(21-13(16)2)23-10-8-22(9-11-23)15-6-4-14(19)5-7-15/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: JKXLELWPQXSAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• 别名: Ethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD19103581
• PubChem SID: 162026715
• PubChem CID: 56760860

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2083654
• LogD (pH = 7.4): 3.2091522
• Log P: 3.2091622
• 摩尔折射率: 95.2273 cm^3
• 极化性: 34.78388 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false