4,4,4-trifluoro-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 454498
• 分子式: C15H22F3N3O2
• 平均质量: 333.3492896
• 单一同位素质量: 333.16641162
• SMILES: c1(C2CN(C(=O)CCC(F)(F)F)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N3O2/c1-23-10-9-20-8-6-19-14(20)12-3-2-7-21(11-12)13(22)4-5-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3
• InChIKey: SDUJTSUQBIKOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-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): 0.70063007
• LogD (pH = 7.4): 1.3314137
• Log P: 1.3592348
• 摩尔折射率: 79.2484 cm^3
• 极化性: 29.721458 Å^3
• 极化表面积: 47.36 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: 1.11
• LOG S: -2.58
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7