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

• ChemBase编号: 721131
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)c1nccs1)F
• InChI: InChI=1S/C17H17FN4O2S/c18-11-1-2-14-12(9-11)13(10-15(23)20-14)16(24)21-4-6-22(7-5-21)17-19-3-8-25-17/h1-3,8-9,13H,4-7,10H2,(H,20,23)
• InChIKey: QNCYCBHZIPQXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6020156
• LogD (pH = 7.4): 1.6037353
• Log P: 1.6037574
• 摩尔折射率: 93.4881 cm^3
• 极化性: 34.29376 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2