6-fluoro-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 584600
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)C(=O)c1[nH]ccc1)F
• InChI: InChI=1S/C19H19FN4O3/c20-12-3-4-15-13(10-12)14(11-17(25)22-15)18(26)23-6-8-24(9-7-23)19(27)16-2-1-5-21-16/h1-5,10,14,21H,6-9,11H2,(H,22,25)
• InChIKey: PIKXHVPHOJIBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.535312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45054835
• LogD (pH = 7.4): 0.4505481
• Log P: 0.4505484
• 摩尔折射率: 97.8859 cm^3
• 极化性: 35.907314 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.35
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2