1-(cyclohexylmethyl)-N5-[(3,4-difluorophenyl)methyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 394544
• 分子式: C23H27F2N3O3
• 平均质量: 431.4755864
• 单一同位素质量: 431.20204818
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1cc(c(cc1)F)F)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C23H27F2N3O3/c1-27(2)23(31)18-14-28(12-15-6-4-3-5-7-15)13-17(21(18)29)22(30)26-11-16-8-9-19(24)20(25)10-16/h8-10,13-15H,3-7,11-12H2,1-2H3,(H,26,30)
• InChIKey: UOLVETGMOWQMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0125887
• LogD (pH = 7.4): 3.012589
• Log P: 3.012589
• 摩尔折射率: 114.1846 cm^3
• 极化性: 42.72024 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.86
• LOG S: -6.39
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6