4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 648099
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c24-17-13-15(14-3-1-2-4-16(14)20-17)18(25)21-5-7-22(8-6-21)19(26)23-9-11-27-12-10-23/h1-4,13H,5-12H2,(H,20,24)
• InChIKey: FBYAFCUQKLZADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3020414
• LogD (pH = 7.4): -0.30204132
• Log P: -0.30204087
• 摩尔折射率: 100.7599 cm^3
• 极化性: 37.408333 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 1