tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate

• ChemBase编号: 71971
• 分子式: C14H20ClFN4O2
• 平均质量: 330.7856032
• 单一同位素质量: 330.1258818
• SMILES: c1nc(nc(c1F)N1CCC(CC1)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)c1nc(Cl)ncc1F
• InChI: InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)18-9-4-6-20(7-5-9)11-10(16)8-17-12(15)19-11/h8-9H,4-7H2,1-3H3,(H,18,21)
• InChIKey: BVPUNKXPSXMAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate
• IUPAC传统名: tert-butyl N-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate
• 别名: tert-Butyl [1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]carbamate

登记号

• PubChem SID: 162103837
• PubChem CID: 56763778

理论计算性质

• Acid pKa: 13.108245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.506754
• LogD (pH = 7.4): 2.5067635
• Log P: 2.5067644
• 摩尔折射率: 83.4342 cm^3
• 极化性: 31.08352 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT