2-(1-ethyl-1H-pyrazol-4-yl)-8-methyl-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 737525
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c3cn(nc3)CC)c1)c(ccc2)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O/c1-3-25-14-16(13-22-25)19-12-18(21(26)24-10-5-4-6-11-24)17-9-7-8-15(2)20(17)23-19/h7-9,12-14H,3-6,10-11H2,1-2H3
• InChIKey: ADYYDZAMQZCAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-8-methyl-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(1-ethylpyrazol-4-yl)-8-methyl-4-(piperidine-1-carbonyl)quinoline
• 别名: 2-(1-ethyl-1H-pyrazol-4-yl)-8-methyl-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6103556
• LogD (pH = 7.4): 3.6104233
• Log P: 3.610424
• 摩尔折射率: 114.4505 cm^3
• 极化性: 41.4416 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3