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

• ChemBase编号: 367794
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H26N4O/c1-4-16-7-8-20-18(13-16)19(12-15(2)24-20)22(27)26-10-5-6-17(14-26)21-23-9-11-25(21)3/h7-9,11-13,17H,4-6,10,14H2,1-3H3
• InChIKey: GZKZYACRFIEYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4847689
• LogD (pH = 7.4): 3.141286
• Log P: 3.1721334
• 摩尔折射率: 107.0192 cm^3
• 极化性: 41.809025 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3