2-(1H-imidazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 365716
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(c1cc(OC2CCN(C(=O)Cn3cncc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)13-2-1-3-15(10-13)25-14-4-7-23(8-5-14)16(24)11-22-9-6-21-12-22/h1-3,6,9-10,12,14H,4-5,7-8,11H2
• InChIKey: NSARNQAPYRQERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2030941
• LogD (pH = 7.4): 1.6675276
• Log P: 1.7269044
• 摩尔折射率: 85.5676 cm^3
• 极化性: 31.92975 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5