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

• ChemBase编号: 620551
• 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(Cc1ncccc1C)C
• Canonical SMILES: O=C(N(Cc1ncccc1C)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H23FN2O/c1-17-9-8-14-25-22(17)16-26(2)23(27)15-20(18-10-4-3-5-11-18)19-12-6-7-13-21(19)24/h3-14,20H,15-16H2,1-2H3
• InChIKey: GCIVZNFFMWIPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.304107
• LogD (pH = 7.4): 4.36042
• Log P: 4.3611913
• 摩尔折射率: 105.4169 cm^3
• 极化性: 40.444744 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: 3.6
• LOG S: -4.99
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6