2,6,8-trimethyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 338959
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-14-10-15(2)20-18(11-14)19(12-16(3)24-20)22(27)26-8-5-6-17(13-26)21-23-7-9-25(21)4/h7,9-12,17H,5-6,8,13H2,1-4H3
• InChIKey: SBJGPGKPAAFGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-4-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.64

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.553522
• LogD (pH = 7.4): 3.2101374
• Log P: 3.2409863
• 摩尔折射率: 107.4594 cm^3
• 极化性: 41.73098 Å^3
• 极化表面积: 51.02 Å^2