N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 549573
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C21H26FN3O2/c1-14-12-18(21(27)24-15(14)2)20(26)23-13-19(25-10-4-3-5-11-25)16-6-8-17(22)9-7-16/h6-9,12,19H,3-5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: IVRCEZZWAYJZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.056970377
• LogD (pH = 7.4): 1.7691226
• Log P: 2.2622252
• 摩尔折射率: 105.5999 cm^3
• 极化性: 39.61067 Å^3
• 极化表面积: 61.44 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: 2.27
• LOG S: -3.85
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5