4,4,4-trifluoro-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 406357
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)6-5-14(21)20-8-2-4-13(10-20)22-11-12-3-1-7-19-9-12/h1,3,7,9,13H,2,4-6,8,10-11H2
• InChIKey: CICMIPATSCHZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• 别名: 3-({[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6175711
• LogD (pH = 7.4): 1.6768942
• Log P: 1.6777196
• 摩尔折射率: 74.9809 cm^3
• 极化性: 28.35049 Å^3
• 极化表面积: 42.43 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: 1.58
• LOG S: -1.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6