5-{2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 652003
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H20N4O2/c1-14-3-5-16(6-4-14)13-23-9-10-24(15(2)19(23)25)20(26)17-7-8-18(11-21)22-12-17/h3-8,12,15H,9-10,13H2,1-2H3
• InChIKey: UQLPLLMSQCKRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-{[2-methyl-4-(4-methylbenzyl)-3-oxopiperazin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 2.0490386
• LogD (pH = 7.4): 2.049039
• Log P: 2.049039
• 摩尔折射率: 98.0014 cm^3
• 极化性: 36.99175 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.57888
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.44
• LOG S: -4.09
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0