1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine

• ChemBase编号: 855473
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCCC(C1)COc1cccc(c1)F)F
• InChI: InChI=1S/C20H20F3NO3/c1-26-17-8-7-16(22)18(19(17)23)20(25)24-9-3-4-13(11-24)12-27-15-6-2-5-14(21)10-15/h2,5-8,10,13H,3-4,9,11-12H2,1H3
• InChIKey: WHFOZRJWLHNWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine
• 别名: 1-(2,6-difluoro-3-methoxybenzoyl)-3-[(3-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6960413
• LogD (pH = 7.4): 3.6960416
• Log P: 3.6960416
• 摩尔折射率: 94.7456 cm^3
• 极化性: 35.41756 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: 2.96
• LOG S: -4.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5