7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 659714
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N4O/c1-14-7-8-17-18(21(26)25-9-5-4-6-15(25)2)11-19(23-20(17)10-14)16-12-22-24(3)13-16/h7-8,10-13,15H,4-6,9H2,1-3H3
• InChIKey: PDSZHNTZDGYPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 7-methyl-4-(2-methylpiperidine-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 7-methyl-4-[(2-methylpiperidin-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6700711
• LogD (pH = 7.4): 3.6701896
• Log P: 3.6701913
• 摩尔折射率: 114.1207 cm^3
• 极化性: 41.44065 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2