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

• ChemBase编号: 524175
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-28-19-5-6-20-16(13-19)12-17(21(26)24-20)15-25-10-7-22(27,8-11-25)18-4-3-9-23-14-18/h3-6,9,12-14,27H,2,7-8,10-11,15H2,1H3,(H,24,26)
• InChIKey: ULACMWLVMUDWEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1686739
• LogD (pH = 7.4): 0.62348765
• Log P: 1.368434
• 摩尔折射率: 110.4192 cm^3
• 极化性: 41.66462 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5