3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 533322
• 分子式: C23H23FN2O
• 平均质量: 362.4399232
• 单一同位素质量: 362.17944159
• SMILES: C(=O)(CC(c1c(F)cccc1)c1ccccc1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H23FN2O/c1-26(16-14-19-11-7-8-15-25-19)23(27)17-21(18-9-3-2-4-10-18)20-12-5-6-13-22(20)24/h2-13,15,21H,14,16-17H2,1H3
• InChIKey: PICMWRSFVMEEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.040809
• LogD (pH = 7.4): 4.084198
• Log P: 4.0847826
• 摩尔折射率: 105.0751 cm^3
• 极化性: 40.523666 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.59
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7