6-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 662926
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)c1ncnc(c1)O)C
• InChI: InChI=1S/C20H19FN4O2/c1-12-7-16(15-5-4-14(21)8-18(15)24-12)20(27)25-6-2-3-13(10-25)17-9-19(26)23-11-22-17/h4-5,7-9,11,13H,2-3,6,10H2,1H3,(H,22,23,26)
• InChIKey: GKDNZKOVIDNEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626176
• LogD (pH = 7.4): 2.6272917
• Log P: 2.6273267
• 摩尔折射率: 98.8514 cm^3
• 极化性: 38.093975 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2