4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7-fluoro-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 747795
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)cc(cc2)F)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1[C@H](C)CCC[C@@H]1C)c1cncnc1
• InChI: InChI=1S/C21H21FN4O/c1-13-4-3-5-14(2)26(13)21(27)18-9-19(15-10-23-12-24-11-15)25-20-8-16(22)6-7-17(18)20/h6-14H,3-5H2,1-2H3/t13-,14+
• InChIKey: WMPLCQRHGZVARQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7-fluoro-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7-fluoro-2-(pyrimidin-5-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-7-fluoro-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.364659
• LogD (pH = 7.4): 3.3646762
• Log P: 3.3646762
• 摩尔折射率: 101.4756 cm^3
• 极化性: 40.76356 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2