8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 750201
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H20FN3O3/c1-24-10-9-20-5-7-21(8-6-20)17(23)14-11-15(22)12-3-2-4-13(18)16(12)19-14/h2-4,11H,5-10H2,1H3,(H,19,22)
• InChIKey: NBJMDTBSOIPINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.3255215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3978003
• LogD (pH = 7.4): 0.8036086
• Log P: 0.9313009
• 摩尔折射率: 91.2496 cm^3
• 极化性: 33.221733 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 65.64 Å^2