3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 789891
• 分子式: C22H21FN2O
• 平均质量: 348.4133432
• 单一同位素质量: 348.16379152
• SMILES: C(=O)(CC(c1ccc(cc1)F)c1ccccc1)N(Cc1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H21FN2O/c1-25(16-20-9-5-6-14-24-20)22(26)15-21(17-7-3-2-4-8-17)18-10-12-19(23)13-11-18/h2-14,21H,15-16H2,1H3
• InChIKey: NNNXLOWFRPGTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8300703
• LogD (pH = 7.4): 3.847542
• Log P: 3.84777
• 摩尔折射率: 100.3757 cm^3
• 极化性: 38.678886 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: -3.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6