7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 667902
• 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)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N4O/c1-14-7-8-17-18(21(26)25-9-5-4-6-10-25)11-19(23-20(17)15(14)2)16-12-22-24(3)13-16/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: QTPPSZYELLUYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-(1-methylpyrazol-4-yl)-4-(piperidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-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): 3.766919
• LogD (pH = 7.4): 3.767036
• Log P: 3.7670376
• 摩尔折射率: 114.7431 cm^3
• 极化性: 41.35972 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: 3.43
• LOG S: -4.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2