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

• ChemBase编号: 566578
• 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)NC(c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccc(cc1)F)C)C1CCCCC1
• InChI: InChI=1S/C22H26FN3O3/c1-14(15-8-10-16(23)11-9-15)25-22(29)19-13-26(17-6-4-3-5-7-17)12-18(20(19)27)21(28)24-2/h8-14,17H,3-7H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: SMQBNXWWVMWQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.486505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.747773
• LogD (pH = 7.4): 2.747773
• Log P: 2.7477732
• 摩尔折射率: 108.7595 cm^3
• 极化性: 41.165104 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: 1.78
• LOG S: -6.67
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5