N-(2-fluorophenyl)-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 344675
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(F)cccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C21H24FN3O3/c1-14-11-16(12-20(27)23-14)21(28)25-10-4-5-15(13-25)8-9-19(26)24-18-7-3-2-6-17(18)22/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: FWYUFYJTZVFJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[1-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.926177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.655633
• LogD (pH = 7.4): 1.655521
• Log P: 1.6556363
• 摩尔折射率: 107.4539 cm^3
• 极化性: 39.324078 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.8
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5