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

• ChemBase编号: 482125
• 分子式: C22H22F3NO3
• 平均质量: 405.4101896
• 单一同位素质量: 405.15517823
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C22H22F3NO3/c23-22(24,25)13-12-20(27)26-14-4-5-17(15-26)21(28)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2
• InChIKey: MQNYITBPSACLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]butan-1-one
• 别名: (4-phenoxyphenyl)[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.502459
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.235874
• LogD (pH = 7.4): 4.235874
• Log P: 4.235874
• 摩尔折射率: 102.5563 cm^3
• 极化性: 38.808826 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.0
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6