3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 773513
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H20FN5O2/c20-13-1-2-14-16(9-13)24-17(23-14)3-4-19(27)25-7-5-12(6-8-25)15-10-18(26)22-11-21-15/h1-2,9-12H,3-8H2,(H,23,24)(H,21,22,26)
• InChIKey: WILPIXCBRXMKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.503243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5218112
• LogD (pH = 7.4): 1.7548938
• Log P: 1.7589971
• 摩尔折射率: 97.4809 cm^3
• 极化性: 37.942142 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4