tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate

• ChemBase编号: 291183
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: O=C(N1CCC(COc2cccc(C(F)(F)F)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)COc1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-9-7-13(8-10-22)12-24-15-6-4-5-14(11-15)18(19,20)21/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: IJESRANHCPWDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[3-(trifluoromethyl)phenoxymethyl]piperidine-1-carboxylate
• 别名: tert-Butyl 4-((3-(trifluoromethyl)phenoxy)methyl)piperidine-1-carboxylate

登记号

• CAS号: 954229-23-3
• MDL号: MFCD09862048
• PubChem SID: 180676714
• PubChem CID: 24902497

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.080975
• LogD (pH = 7.4): 4.080975
• Log P: 4.080975
• 摩尔折射率: 88.4644 cm^3
• 极化性: 33.53992 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%