7-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylquinoline

• ChemBase编号: 381112
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C2CN(C(=O)c3cc4nc(cc(c4cc3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nc(cc2C)C
• InChI: InChI=1S/C22H26N4O/c1-4-25-11-9-23-21(25)18-6-5-10-26(14-18)22(27)17-7-8-19-15(2)12-16(3)24-20(19)13-17/h7-9,11-13,18H,4-6,10,14H2,1-3H3
• InChIKey: HUABPXHJLWTWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylquinoline
• IUPAC传统名: 7-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethylquinoline
• 别名: 7-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,4-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3846312
• LogD (pH = 7.4): 3.0549178
• Log P: 3.0843728
• 摩尔折射率: 107.1668 cm^3
• 极化性: 41.804764 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: 1.94
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3