6-fluoro-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 692218
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(=O)c2c(ncn1CCC1N(C)CCCC1)ccc(c2)F
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C16H20FN3O/c1-19-8-3-2-4-13(19)7-9-20-11-18-15-6-5-12(17)10-14(15)16(20)21/h5-6,10-11,13H,2-4,7-9H2,1H3
• InChIKey: WJKDWVDTWDPEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 6-fluoro-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1098902
• LogD (pH = 7.4): 0.49743012
• Log P: 2.0798573
• 摩尔折射率: 82.7092 cm^3
• 极化性: 30.179184 Å^3
• 极化表面积: 35.91 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: 0
• Log P: 2.37
• LOG S: -3.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3