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

• ChemBase编号: 545023
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C20H22FN3O3/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/h4-5,11-12,18H,2-3,6-10H2,1H3
• InChIKey: JTQJGKKGXMKHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2194724
• LogD (pH = 7.4): 1.2205968
• Log P: 1.2206111
• 摩尔折射率: 97.72 cm^3
• 极化性: 38.23934 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2