2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 527353
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)NC(C)C)CC1)ccc(c2)F
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)21-19(26)12-24-7-5-23(6-8-24)11-15-10-18(25)16-9-14(20)3-4-17(16)22-15/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: MHVHRCRJJRYGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 9.94514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38480031
• LogD (pH = 7.4): 1.4407167
• Log P: 1.5081251
• 摩尔折射率: 98.2181 cm^3
• 极化性: 39.140087 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5