3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 764658
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C23H26N4O/c1-15-5-6-22-19(11-15)14-21(18(4)25-22)23(28)27-9-7-26(8-10-27)20-12-16(2)24-17(3)13-20/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: LHIKBQAWAYALRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.930232
• LogD (pH = 7.4): 1.2447225
• Log P: 2.8569922
• 摩尔折射率: 112.0585 cm^3
• 极化性: 43.323475 Å^3
• 极化表面积: 49.33 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: 3.28
• LOG S: -6.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2