3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 409872
• 分子式: C22H21FN2O
• 平均质量: 348.4133432
• 单一同位素质量: 348.16379152
• SMILES: C(=O)(CC(c1c(F)cccc1)c1ccccc1)N(Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C22H21FN2O/c1-25(16-17-8-7-13-24-15-17)22(26)14-20(18-9-3-2-4-10-18)19-11-5-6-12-21(19)23/h2-13,15,20H,14,16H2,1H3
• InChIKey: LYMBWAWSLMDDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6940122
• LogD (pH = 7.4): 3.765288
• Log P: 3.766298
• 摩尔折射率: 100.8979 cm^3
• 极化性: 38.677887 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.44
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6