3-(2-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 661499
• 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)NCc1c(cncc1)C)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCc1ccncc1C
• InChI: InChI=1S/C22H21FN2O/c1-16-14-24-12-11-18(16)15-25-22(26)13-20(17-7-3-2-4-8-17)19-9-5-6-10-21(19)23/h2-12,14,20H,13,15H2,1H3,(H,25,26)
• InChIKey: NJJMMFXIDTYPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.847634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7803006
• LogD (pH = 7.4): 4.0506825
• Log P: 4.056043
• 摩尔折射率: 101.0424 cm^3
• 极化性: 38.600494 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: -5.48
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6