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

• ChemBase编号: 580078
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1(=O)c2c(ncn1CCN1CCC(CC1)O)ccc(c2)F
• Canonical SMILES: OC1CCN(CC1)CCn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C15H18FN3O2/c16-11-1-2-14-13(9-11)15(21)19(10-17-14)8-7-18-5-3-12(20)4-6-18/h1-2,9-10,12,20H,3-8H2
• InChIKey: SDYVVCWWKXGLSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4934446
• LogD (pH = 7.4): 0.11395143
• Log P: 0.4278239
• 摩尔折射率: 79.7559 cm^3
• 极化性: 29.000969 Å^3
• 极化表面积: 56.14 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: -0.16
• LOG S: -2.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3