5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 637099
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H18N4O2/c1-13-3-7-17(8-4-13)23-11-14(2)22(12-18(23)24)19(25)15-5-6-16(9-20)21-10-15/h3-8,10,14H,11-12H2,1-2H3
• InChIKey: XRKZMUSEQFZOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.283302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8303347
• LogD (pH = 7.4): 1.830335
• Log P: 1.830335
• 摩尔折射率: 93.0913 cm^3
• 极化性: 35.14338 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2