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

• ChemBase编号: 768485
• 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)C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H26N4O/c1-4-25-11-9-23-21(25)17-6-5-10-26(14-17)22(27)19-13-16(3)24-20-8-7-15(2)12-18(19)20/h7-9,11-13,17H,4-6,10,14H2,1-3H3
• InChIKey: LEQFPVQWLPMHMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.410423
• LogD (pH = 7.4): 3.0552564
• Log P: 3.0843728
• 摩尔折射率: 107.1668 cm^3
• 极化性: 41.809517 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