6-fluoro-3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 659271
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)F)CC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)Cn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C16H20FN3O2/c17-13-3-4-15-14(8-13)16(22)20(11-18-15)10-12-2-1-5-19(9-12)6-7-21/h3-4,8,11-12,21H,1-2,5-7,9-10H2
• InChIKey: IMDZVZBNLLZWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}quinazolin-4-one
• 别名: 6-fluoro-3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.593232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9957092
• LogD (pH = 7.4): -0.25499052
• Log P: 0.9299814
• 摩尔折射率: 84.4751 cm^3
• 极化性: 30.831545 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4