2-methoxy-4-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 336762
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(N2CC(=O)N(Cc3ccc(cc3)C)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-3-5-15(6-4-14)12-23-10-9-22(13-18(23)24)17-7-8-21-19(25-2)16(17)11-20/h3-8H,9-10,12-13H2,1-2H3
• InChIKey: VJUPNRKMDLKQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.516087
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3395638
• LogD (pH = 7.4): 2.3412406
• Log P: 2.341262
• 摩尔折射率: 96.213 cm^3
• 极化性: 35.969093 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.09
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4