7,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 631926
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCCCC1
• InChI: InChI=1S/C21H22N4O/c1-14-6-7-17-18(21(26)25-8-4-3-5-9-25)10-19(24-20(17)15(14)2)16-11-22-13-23-12-16/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: HQVCGWXWVKYHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-4-(piperidin-1-ylcarbonyl)-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4155867
• LogD (pH = 7.4): 3.415666
• Log P: 3.415667
• 摩尔折射率: 102.504 cm^3
• 极化性: 41.006023 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2