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

• ChemBase编号: 639774
• 分子式: C15H22F3N3O
• 平均质量: 317.3498896
• 单一同位素质量: 317.171497
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N3O/c1-11(2)21-9-7-19-14(21)12-4-3-8-20(10-12)13(22)5-6-15(16,17)18/h7,9,11-12H,3-6,8,10H2,1-2H3
• InChIKey: IMKXKEFCRBCWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-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): 1.5245112
• LogD (pH = 7.4): 2.1521826
• Log P: 2.1795933
• 摩尔折射率: 77.3723 cm^3
• 极化性: 28.95492 Å^3
• 极化表面积: 38.13 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: 1.98
• LOG S: -3.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5