N-ethyl-2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 736454
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H26N4O2/c1-3-20-18(24)14-23-10-8-22(9-11-23)13-16-12-15-6-4-5-7-17(15)21(2)19(16)25/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: KBUQKHKYZOENIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.49694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4987179
• LogD (pH = 7.4): 0.089010045
• Log P: 0.38337857
• 摩尔折射率: 99.8559 cm^3
• 极化性: 38.097824 Å^3
• 极化表面积: 55.89 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: 1.42
• LOG S: -2.91
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5