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

• ChemBase编号: 397388
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1cc(c2cn(nc2)C(C)C)nc2c1cccc2)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C23H28N4O/c1-15(2)26-14-18(13-24-26)22-12-20(19-10-5-6-11-21(19)25-22)23(28)27-16(3)8-7-9-17(27)4/h5-6,10-17H,7-9H2,1-4H3/t16-,17+
• InChIKey: SFTVDQIUKOUFTM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-isopropylpyrazol-4-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-2-(1-isopropyl-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): 4.346662
• LogD (pH = 7.4): 4.346727
• Log P: 4.346728
• 摩尔折射率: 122.6657 cm^3
• 极化性: 45.215637 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3