8-fluoro-3-[4-(4-methoxybutyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 791128
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H24FN3O3/c1-26-12-3-2-7-22-8-10-23(11-9-22)19(25)15-13-21-17-14(18(15)24)5-4-6-16(17)20/h4-6,13H,2-3,7-12H2,1H3,(H,21,24)
• InChIKey: QKAQBOFUKUSSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.33596104
• LogD (pH = 7.4): 1.1386846
• Log P: 1.2210886
• 摩尔折射率: 99.5286 cm^3
• 极化性: 36.884617 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.266436
• 质子受体: 5
• 质子供体: 1