4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 378692
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(c(cc2)C)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C
• InChI: InChI=1S/C23H26N4O/c1-14-8-9-19-20(23(28)27-15(2)6-5-7-16(27)3)10-21(26-22(19)17(14)4)18-11-24-13-25-12-18/h8-13,15-16H,5-7H2,1-4H3/t15-,16+
• InChIKey: KNFUCNYHONCVBU-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-7,8-dimethyl-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): 4.248739
• LogD (pH = 7.4): 4.248816
• Log P: 4.248817
• 摩尔折射率: 111.3416 cm^3
• 极化性: 44.69904 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: 3.8
• LOG S: -5.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2