3-(2-fluorophenyl)-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 615834
• 分子式: C22H21FN2O
• 平均质量: 348.4133432
• 单一同位素质量: 348.16379152
• SMILES: C(c1c(F)cccc1)(CC(=O)NCc1ncccc1C)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C22H21FN2O/c1-16-8-7-13-24-21(16)15-25-22(26)14-19(17-9-3-2-4-10-17)18-11-5-6-12-20(18)23/h2-13,19H,14-15H2,1H3,(H,25,26)
• InChIKey: NZJNCQJORWNFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(3-methylpyridin-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[(3-methyl-2-pyridinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.794845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.079565
• LogD (pH = 7.4): 4.136731
• Log P: 4.137515
• 摩尔折射率: 100.5202 cm^3
• 极化性: 38.6016 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 3.58
• LOG S: -5.75
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6