2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxy-4-methylquinoline

• ChemBase编号: 539686
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C22H28N4O2/c1-5-25-11-8-23-22(25)16-6-9-26(10-7-16)21-12-15(2)17-13-19(27-3)20(28-4)14-18(17)24-21/h8,11-14,16H,5-7,9-10H2,1-4H3
• InChIKey: HGIODYOQOFTYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-6,7-dimethoxy-4-methylquinoline
• 别名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6,7-dimethoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4771466
• LogD (pH = 7.4): 3.5533624
• Log P: 3.8862617
• 摩尔折射率: 111.526 cm^3
• 极化性: 43.287746 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5