pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 96320
• 分子式: C17H14F5NO2S
• 平均质量: 391.355576
• 单一同位素质量: 391.06654079
• SMILES: s1cccc1CN1CCC(C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccs1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H14F5NO2S/c18-11-12(19)14(21)16(15(22)13(11)20)25-17(24)9-3-5-23(6-4-9)8-10-2-1-7-26-10/h1-2,7,9H,3-6,8H2
• InChIKey: ZANIAEUMQOHKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: pentafluorophenyl 1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• 别名: Pentafluorophenyl 1-(thien-2-ylmethyl)piperidine-4-carboxylate 97%

登记号

• CAS号: 930111-06-1
• MDL号: MFCD09879954
• PubChem SID: 162082969
• PubChem CID: 24229737

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.904343
• LogD (pH = 7.4): 3.6731386
• Log P: 4.417997
• 摩尔折射率: 85.5012 cm^3
• 极化性: 31.853926 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73-75°C

安全信息

• 保存注意事项: Corrosive