2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline

• ChemBase编号: 832153
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(N2CC(c3n(ccn3)CC)CCC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H26N4O/c1-4-24-12-10-22-21(24)16-7-6-11-25(14-16)19-13-15(2)17-8-5-9-18(26-3)20(17)23-19/h5,8-10,12-13,16H,4,6-7,11,14H2,1-3H3
• InChIKey: BFSUTXLOFJGWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1907384
• LogD (pH = 7.4): 4.086301
• Log P: 4.1998405
• 摩尔折射率: 104.9088 cm^3
• 极化性: 40.792408 Å^3
• 极化表面积: 43.18 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: 1.97
• LOG S: -3.44
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4