2-(3-fluoro-4-hydroxyphenyl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 830905
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)Cc2cc(c(cc2)O)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H19FN4O2/c21-16-11-14(5-6-18(16)26)12-19(27)24-7-9-25(10-8-24)20-15-3-1-2-4-17(15)22-13-23-20/h1-6,11,13,26H,7-10,12H2
• InChIKey: NRILBLJHROXGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.406996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8080442
• LogD (pH = 7.4): 2.8336997
• Log P: 2.8750544
• 摩尔折射率: 100.7831 cm^3
• 极化性: 38.565037 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3