8-fluoro-3-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 765627
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H22FN3O4/c19-15-3-1-2-13-16(15)20-12-14(17(13)24)18(25)22-6-4-21(5-7-22)8-10-26-11-9-23/h1-3,12,23H,4-11H2,(H,20,24)
• InChIKey: LIANTPGRMBTTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}-1H-quinolin-4-one
• 别名: 8-fluoro-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}carbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.102397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24156997
• LogD (pH = 7.4): -0.046023913
• Log P: 0.13119058
• 摩尔折射率: 96.3109 cm^3
• 极化性: 35.715874 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.44
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 6