1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-methylphenyl)piperidine

• ChemBase编号: 418470
• 分子式: C20H21F2NO2
• 平均质量: 345.3830464
• 单一同位素质量: 345.15403536
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H21F2NO2/c1-13-6-3-4-8-15(13)14-7-5-11-23(12-14)20(24)16-9-10-17(25-2)19(22)18(16)21/h3-4,6,8-10,14H,5,7,11-12H2,1-2H3
• InChIKey: OJVDSDRBSUFEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-methylphenyl)piperidine
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.261535
• LogD (pH = 7.4): 4.261535
• Log P: 4.261535
• 摩尔折射率: 93.5756 cm^3
• 极化性: 34.861927 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.94
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3