1-cyclohexyl-N3-[2-(2-fluorophenyl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 328800
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C22H26FN3O3/c1-24-21(28)17-13-26(16-8-3-2-4-9-16)14-18(20(17)27)22(29)25-12-11-15-7-5-6-10-19(15)23/h5-7,10,13-14,16H,2-4,8-9,11-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: WZKHUNYTVPUNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-[2-(2-fluorophenyl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-[2-(2-fluorophenyl)ethyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-[2-(2-fluorophenyl)ethyl]-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.53191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6198592
• LogD (pH = 7.4): 2.6198595
• Log P: 2.6198595
• 摩尔折射率: 109.0957 cm^3
• 极化性: 41.167404 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -6.77
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6