1-cyclopentyl-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

• ChemBase编号: 347806
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(N2CC(=O)N(CC2)C2CCCC2)c2c(ncn1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H19FN4O/c18-12-5-6-14-15(9-12)19-11-20-17(14)21-7-8-22(16(23)10-21)13-3-1-2-4-13/h5-6,9,11,13H,1-4,7-8,10H2
• InChIKey: DLIQLCDPBROIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• 别名: 1-cyclopentyl-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.477055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5501692
• LogD (pH = 7.4): 2.5715559
• Log P: 2.5718355
• 摩尔折射率: 85.9034 cm^3
• 极化性: 33.165836 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2