5-fluoro-N-[1-(4-methylbenzoyl)piperidin-4-yl]quinazolin-4-amine

• ChemBase编号: 844628
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c2c(F)cccc2ncn1)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C21H21FN4O/c1-14-5-7-15(8-6-14)21(27)26-11-9-16(10-12-26)25-20-19-17(22)3-2-4-18(19)23-13-24-20/h2-8,13,16H,9-12H2,1H3,(H,23,24,25)
• InChIKey: UIGDKSYZCPWZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[1-(4-methylbenzoyl)piperidin-4-yl]quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-[1-(4-methylbenzoyl)piperidin-4-yl]quinazolin-4-amine
• 别名: 5-fluoro-N-[1-(4-methylbenzoyl)piperidin-4-yl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 17.724833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2082374
• LogD (pH = 7.4): 3.255656
• Log P: 3.2562964
• 摩尔折射率: 104.9582 cm^3
• 极化性: 39.505287 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.01
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3