(2-{2-[1-(4,6-dimethylquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 772772
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(C2CN(c3nc4c(c(c3)C)cc(cc4)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C23H31N5/c1-17-7-8-21-20(14-17)18(2)15-22(25-21)28-10-5-6-19(16-28)23-24-9-11-27(23)13-12-26(3)4/h7-9,11,14-15,19H,5-6,10,12-13,16H2,1-4H3
• InChIKey: ZRZJOIRSTXYHEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3738821
• LogD (pH = 7.4): 2.8611715
• Log P: 4.5327697
• 摩尔折射率: 116.7573 cm^3
• 极化性: 45.275 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.91
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5