3-(2,5-difluorobenzoyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine

• ChemBase编号: 414911
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: c1(C(=O)C2CN(Cc3c(cc(cc3)OC)F)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C20H20F3NO2/c1-26-16-6-4-13(19(23)10-16)11-24-8-2-3-14(12-24)20(25)17-9-15(21)5-7-18(17)22/h4-7,9-10,14H,2-3,8,11-12H2,1H3
• InChIKey: ZYRQHSJXEFXOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
• 别名: (2,5-difluorophenyl)[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.429759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0262988
• LogD (pH = 7.4): 4.102882
• Log P: 4.1683345
• 摩尔折射率: 93.7581 cm^3
• 极化性: 35.234547 Å^3
• 极化表面积: 29.54 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: 4.27
• LOG S: -3.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4