2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5,8-dimethoxy-4-methylquinoline

• ChemBase编号: 773125
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c(c(cc1N1CC(Cn3cncc3)CCC1)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1CCCC(C1)Cn1cncc1)OC
• InChI: InChI=1S/C21H26N4O2/c1-15-11-19(23-21-18(27-3)7-6-17(26-2)20(15)21)25-9-4-5-16(13-25)12-24-10-8-22-14-24/h6-8,10-11,14,16H,4-5,9,12-13H2,1-3H3
• InChIKey: OYYMNVYHFZIZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5,8-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-5,8-dimethoxy-4-methylquinoline
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-5,8-dimethoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.660888
• LogD (pH = 7.4): 3.3759472
• Log P: 3.4487267
• 摩尔折射率: 106.7807 cm^3
• 极化性: 41.532085 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: 2.12
• LOG S: -3.68
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5