1-[4-(benzyloxy)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 828535
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)9-6-15(21)20-10-7-14(8-11-20)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
• InChIKey: QMCQZJCMHZPRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.437989
• LogD (pH = 7.4): 2.437989
• Log P: 2.437989
• 摩尔折射率: 77.3586 cm^3
• 极化性: 29.17397 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.18
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6