3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 448998
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(CO)(CO)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)(CO)CO
• InChI: InChI=1S/C19H26N2O4/c1-2-25-16-4-5-17-14(9-16)8-15(18(24)20-17)10-21-7-3-6-19(11-21,12-22)13-23/h4-5,8-9,22-23H,2-3,6-7,10-13H2,1H3,(H,20,24)
• InChIKey: XKDMPZMNRYFHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6-ethoxy-1H-quinolin-2-one
• 别名: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.974702
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8342066
• LogD (pH = 7.4): -0.06802316
• Log P: 0.6516024
• 摩尔折射率: 98.9107 cm^3
• 极化性: 37.285835 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 6