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

• ChemBase编号: 427845
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(c1cc(OC2CCN(C(=O)COC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-10-14(20)19-7-5-12(6-8-19)22-13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: JWERCNXGYRJFOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7730019
• LogD (pH = 7.4): 1.7730019
• Log P: 1.7730019
• 摩尔折射率: 74.6706 cm^3
• 极化性: 28.098694 Å^3
• 极化表面积: 38.77 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: 2.82
• LOG S: -3.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5