2,6-dimethyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 584179
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)C2CN(C(=O)c3c4c(nc(c3)C)ccc(c4)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H24N4O2/c1-14-6-7-19-17(11-14)18(12-15(2)24-19)22(28)26-9-4-5-16(13-26)20(27)21-23-8-10-25(21)3/h6-8,10-12,16H,4-5,9,13H2,1-3H3
• InChIKey: PCNBMJLZRUXQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]quinoline
• 别名: {1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5183709
• LogD (pH = 7.4): 2.5394192
• Log P: 2.5396926
• 摩尔折射率: 107.8575 cm^3
• 极化性: 41.858185 Å^3
• 极化表面积: 68.09 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: 1.43
• LOG S: -3.17
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3