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

• ChemBase编号: 683468
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C17H20FN3O2S/c1-24-10-9-20-5-7-21(8-6-20)17(23)13-11-19-15-12(16(13)22)3-2-4-14(15)18/h2-4,11H,5-10H2,1H3,(H,19,22)
• InChIKey: NITMBNDCDIKCRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.167684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90927374
• LogD (pH = 7.4): 1.4521803
• Log P: 1.5889027
• 摩尔折射率: 96.101 cm^3
• 极化性: 35.560112 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.9
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4