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

• ChemBase编号: 594380
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C21H26N4O2/c1-3-27-18-4-5-19-16(11-18)10-17(21(26)23-19)13-25-8-6-15(7-9-25)20-14(2)12-22-24-20/h4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: KAXKIVCBCHCNIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.005793809
• LogD (pH = 7.4): 1.7653514
• Log P: 2.8384826
• 摩尔折射率: 109.4659 cm^3
• 极化性: 40.441555 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5