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

• ChemBase编号: 671753
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1cc(c2cn(nc2)CC)nc2c1cccc2)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C22H26N4O/c1-4-25-14-17(13-23-25)21-12-19(18-10-5-6-11-20(18)24-21)22(27)26-15(2)8-7-9-16(26)3/h5-6,10-16H,4,7-9H2,1-3H3/t15-,16+
• InChIKey: HJRVKCCLHMLSGJ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethylpyrazol-4-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-2-(1-ethyl-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): 3.9300845
• LogD (pH = 7.4): 3.930152
• Log P: 3.930153
• 摩尔折射率: 118.2469 cm^3
• 极化性: 43.369183 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: 4.05
• LOG S: -5.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3