5-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinazoline

• ChemBase编号: 391146
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c2c(F)cccc2ncn1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Fc1cccc2c1c(ncn2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H19FN4O/c20-16-4-1-5-17-18(16)19(23-13-22-17)24-9-6-15(7-10-24)25-12-14-3-2-8-21-11-14/h1-5,8,11,13,15H,6-7,9-10,12H2
• InChIKey: UOJBDFHRSOPJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinazoline
• IUPAC传统名: 5-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinazoline
• 别名: 5-fluoro-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6388628
• LogD (pH = 7.4): 2.7369099
• Log P: 2.7382526
• 摩尔折射率: 94.6902 cm^3
• 极化性: 36.53897 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.02
• LOG S: -3.4
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4