2,6-dimethyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 191128
• 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)ccc(c2)C)CN1CCCCC1
• Canonical SMILES: Cc1[nH]c2ccc(cc2c(=O)c1CN1CCCCC1)C
• InChI: InChI=1S/C17H22N2O/c1-12-6-7-16-14(10-12)17(20)15(13(2)18-16)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)
• InChIKey: FUFZRSBQYMMXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2,6-dimethyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

登记号

• PubChem SID: 164247038
• PubChem CID: 728823

理论计算性质

• Acid pKa: 10.310513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6359556
• LogD (pH = 7.4): 2.4069612
• Log P: 3.3393161
• 摩尔折射率: 85.8796 cm^3
• 极化性: 31.53605 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