N-(4-hexylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 761059
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(C(=O)Nc3ccc(cc3)CCCCCC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C21H29N5O2/c1-2-3-4-5-6-17-7-9-18(10-8-17)24-21(28)26-15-13-25(14-16-26)19-20(27)23-12-11-22-19/h7-12H,2-6,13-16H2,1H3,(H,23,27)(H,24,28)
• InChIKey: JIFFVVRETNRQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hexylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-hexylphenyl)-4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(4-hexylphenyl)-4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.462202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0836055
• LogD (pH = 7.4): 3.0835102
• Log P: 3.0838466
• 摩尔折射率: 111.0328 cm^3
• 极化性: 41.58309 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7