8-methoxy-2-methyl-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]quinoline

• ChemBase编号: 599814
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(c2c3c(nc(cc3)C)c(cc2)OC)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H22N4O2/c1-14-6-7-16-15(8-9-19(27-2)20(16)23-14)17-12-22-13-18(24-17)21(26)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: VSMQAXHEGREFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2344058
• LogD (pH = 7.4): 2.2365122
• Log P: 2.2365391
• 摩尔折射率: 102.1262 cm^3
• 极化性: 41.732758 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3