6-ethoxy-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 482158
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-18-5-6-20-16(11-18)10-17(21(26)24-20)13-25-9-3-4-15(12-25)19-7-8-22-14-23-19/h5-8,10-11,14-15H,2-4,9,12-13H2,1H3,(H,24,26)
• InChIKey: LJFFPTYNGZQYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.065235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59519726
• LogD (pH = 7.4): 1.1612909
• Log P: 2.2532744
• 摩尔折射率: 107.2476 cm^3
• 极化性: 40.08136 Å^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.75