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

• ChemBase编号: 706933
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-2-27-19-8-9-20-17(13-19)12-18(22(26)24-20)15-25-11-4-3-7-21(25)16-6-5-10-23-14-16/h5-6,8-10,12-14,21H,2-4,7,11,15H2,1H3,(H,24,26)
• InChIKey: WKLIXWNDHUSVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47706428
• LogD (pH = 7.4): 2.249268
• Log P: 3.0367389
• 摩尔折射率: 108.6175 cm^3
• 极化性: 41.05263 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5