3-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 663417
• 分子式: C21H20F3NO2
• 平均质量: 375.3842096
• 单一同位素质量: 375.14461355
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc(F)c(cc1F)F)CCc1ccccc1
• InChI: InChI=1S/C21H20F3NO2/c22-17-12-19(24)18(23)11-16(17)21(27)25-10-4-7-15(13-25)20(26)9-8-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2
• InChIKey: IVNOSLDMKRJFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]propan-1-one
• 别名: 3-phenyl-1-[1-(2,4,5-trifluorobenzoyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.654444
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.536896
• LogD (pH = 7.4): 4.536896
• Log P: 4.536896
• 摩尔折射率: 96.6809 cm^3
• 极化性: 35.912933 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5