5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 680325
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C21H24N4O3/c1-14-18(11-15(12-22)19(26)23-14)20(27)24-9-10-25(21(2,3)13-24)16-5-7-17(28-4)8-6-16/h5-8,11H,9-10,13H2,1-4H3,(H,23,26)
• InChIKey: RRSXVYCZVUBCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8757772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3544416
• LogD (pH = 7.4): 0.8859943
• Log P: 1.3839768
• 摩尔折射率: 108.6016 cm^3
• 极化性: 40.10147 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3