4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 456577
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H22FN3O3/c1-3-4-5-16-19(26)22(2)8-9-23(16)18(25)14-11-17(24)21-15-7-6-12(20)10-13(14)15/h6-7,10-11,16H,3-5,8-9H2,1-2H3,(H,21,24)
• InChIKey: ZTEWLNZVVVEJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-fluoro-1H-quinolin-2-one
• 别名: 4-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]-6-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.560883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7986324
• LogD (pH = 7.4): 1.7986325
• Log P: 1.7986329
• 摩尔折射率: 97.0615 cm^3
• 极化性: 35.968437 Å^3
• 极化表面积: 69.72 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: 1.96
• LOG S: -3.49
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4