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

• ChemBase编号: 855582
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C23H28N4O/c1-4-17-8-9-21-19(14-17)20(13-16(3)25-21)23(28)27-11-6-7-18(15-27)22-24-10-12-26(22)5-2/h8-10,12-14,18H,4-7,11,15H2,1-3H3
• InChIKey: AKCUFDVIDOALRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.85514
• LogD (pH = 7.4): 3.4998271
• Log P: 3.5289414
• 摩尔折射率: 111.7678 cm^3
• 极化性: 43.653805 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4