4,4,4-trifluoro-1-[4-(4-methoxyphenoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 455322
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-22-12-2-4-13(5-3-12)23-14-7-10-20(11-8-14)15(21)6-9-16(17,18)19/h2-5,14H,6-11H2,1H3
• InChIKey: ZYURJXLSQOUZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[4-(4-methoxyphenoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[4-(4-methoxyphenoxy)piperidin-1-yl]butan-1-one
• 别名: 4-(4-methoxyphenoxy)-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2468696
• LogD (pH = 7.4): 2.2468698
• Log P: 2.2468698
• 摩尔折射率: 78.7179 cm^3
• 极化性: 29.908857 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6