6-ethoxy-3-[(4-hydroxypiperidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 518229
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)O
• InChI: InChI=1S/C17H22N2O3/c1-2-22-15-3-4-16-12(10-15)9-13(17(21)18-16)11-19-7-5-14(20)6-8-19/h3-4,9-10,14,20H,2,5-8,11H2,1H3,(H,18,21)
• InChIKey: IDZUBGXIDLIYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6441497
• LogD (pH = 7.4): 0.12888713
• Log P: 0.9378645
• 摩尔折射率: 88.0739 cm^3
• 极化性: 32.9759 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.63
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4