pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 100248
• 分子式: C18H12F5N3O2S
• 平均质量: 429.363796
• 单一同位素质量: 429.05703874
• SMILES: s1c2c(ncnc2N2CCC(CC2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1scc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H12F5N3O2S/c19-10-11(20)13(22)15(14(23)12(10)21)28-18(27)8-1-4-26(5-2-8)17-16-9(3-6-29-16)24-7-25-17/h3,6-8H,1-2,4-5H2
• InChIKey: ACHDGBINGBLWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• 别名: Pentafluorophenyl 1-(thieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate

登记号

• CAS号: 916766-92-2
• MDL号: MFCD09702415
• PubChem SID: 162086364
• PubChem CID: 24229711

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.597124
• LogD (pH = 7.4): 4.6044903
• Log P: 4.6045847
• 摩尔折射率: 94.4431 cm^3
• 极化性: 35.333225 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99-104.5°C

安全信息

• 保存注意事项: Harmful