1-[(2,4-difluorophenyl)methyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 377526
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: C(=O)(C1CN(Cc2c(cc(cc2)F)F)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H20F3NO2/c1-26-19-7-5-13(9-18(19)23)20(25)15-3-2-8-24(12-15)11-14-4-6-16(21)10-17(14)22/h4-7,9-10,15H,2-3,8,11-12H2,1H3
• InChIKey: YYMCAGSUWMSTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.45451
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8978257
• LogD (pH = 7.4): 4.080789
• Log P: 4.1683345
• 摩尔折射率: 93.7581 cm^3
• 极化性: 35.232494 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: 4.62
• LOG S: -3.77
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4