3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 727676
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc2ccccc2[nH]c1=O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c24-17-14(11-13-3-1-2-4-15(13)21-17)18(25)23-6-5-20-12-16(23)19(26)22-7-9-27-10-8-22/h1-4,11,16,20H,5-10,12H2,(H,21,24)
• InChIKey: HEAOTDLRBSTBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[2-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.771191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1708012
• LogD (pH = 7.4): -0.7655263
• Log P: -0.59928477
• 摩尔折射率: 100.2445 cm^3
• 极化性: 37.790234 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2