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

• ChemBase编号: 791276
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)CC)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C23H26N4O/c1-4-22-24-13-17(14-25-22)21-12-19(18-10-5-6-11-20(18)26-21)23(28)27-15(2)8-7-9-16(27)3/h5-6,10-16H,4,7-9H2,1-3H3/t15-,16+
• InChIKey: AIERMCUDODPJOH-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.267028
• LogD (pH = 7.4): 4.2671227
• Log P: 4.267124
• 摩尔折射率: 110.5105 cm^3
• 极化性: 44.780045 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.25
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3