2,8-dimethyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 191125
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(=O)c2c([nH]c1C)c(ccc2)C)CN1CCCCC1
• Canonical SMILES: Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C17H22N2O/c1-12-7-6-8-14-16(12)18-13(2)15(17(14)20)11-19-9-4-3-5-10-19/h6-8H,3-5,9-11H2,1-2H3,(H,18,20)
• InChIKey: ZHJAXNIPIYQAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2,8-dimethyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

登记号

• PubChem SID: 164247035
• PubChem CID: 730098

理论计算性质

• Acid pKa: 10.264696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6328027
• LogD (pH = 7.4): 2.4034872
• Log P: 3.3393161
• 摩尔折射率: 85.8796 cm^3
• 极化性: 31.536528 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds