4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 664734
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H24N4O/c1-14-7-6-8-15(2)25(14)21(26)18-11-20(16-12-22-24(3)13-16)23-19-10-5-4-9-17(18)19/h4-5,9-15H,6-8H2,1-3H3/t14-,15+
• InChIKey: SGGNNQXFZPQLFK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5732741
• LogD (pH = 7.4): 3.573344
• Log P: 3.5733447
• 摩尔折射率: 113.4983 cm^3
• 极化性: 41.52277 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2