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

• ChemBase编号: 622253
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C1CCN(CC1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-24-17-5-6-18-14(12-17)11-15(19(23)20-18)13-22(3)16-7-9-21(2)10-8-16/h5-6,11-12,16H,4,7-10,13H2,1-3H3,(H,20,23)
• InChIKey: AVMXONQCBFIFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3107908
• LogD (pH = 7.4): -0.73203963
• Log P: 1.646611
• 摩尔折射率: 99.8007 cm^3
• 极化性: 37.568848 Å^3
• 极化表面积: 44.81 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: 2.61
• LOG S: -3.83
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5