2-(propan-2-yloxy)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 561109
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: N1(C(=O)COC(C)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H22F3NO3/c1-12(2)25-11-16(23)22-8-4-6-14(10-22)17(24)13-5-3-7-15(9-13)18(19,20)21/h3,5,7,9,12,14H,4,6,8,10-11H2,1-2H3
• InChIKey: OKUUWQXDDKISII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(isopropoxyacetyl)piperidin-3-yl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.257698
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.877431
• LogD (pH = 7.4): 2.877431
• Log P: 2.877431
• 摩尔折射率: 87.8988 cm^3
• 极化性: 32.933567 Å^3
• 极化表面积: 46.61 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: 3.43
• LOG S: -4.74
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5