7-fluoro-2-methyl-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 648715
• 分子式: C20H18FN3O2S
• 平均质量: 383.4392232
• 单一同位素质量: 383.11037605
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C20H18FN3O2S/c1-13-11-16(15-5-4-14(21)12-17(15)22-13)19(25)23-6-8-24(9-7-23)20(26)18-3-2-10-27-18/h2-5,10-12H,6-9H2,1H3
• InChIKey: ZBNORLHIVGMGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(2-thienylcarbonyl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.542896
• LogD (pH = 7.4): 2.5440204
• Log P: 2.5440347
• 摩尔折射率: 101.5407 cm^3
• 极化性: 38.955654 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.49
• LOG S: -3.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2