6-ethoxy-3-[(2-methylpiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 533509
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C(C)CCCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1C
• InChI: InChI=1S/C18H24N2O2/c1-3-22-16-7-8-17-14(11-16)10-15(18(21)19-17)12-20-9-5-4-6-13(20)2/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,21)
• InChIKey: CPVJMHQIUYHIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-[(2-methylpiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-[(2-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(2-methylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26717675
• LogD (pH = 7.4): 1.3653462
• Log P: 2.8867462
• 摩尔折射率: 90.9104 cm^3
• 极化性: 34.199795 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.6
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4