(2-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 673656
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(C2CN(c3c4c(c(c(cc4)C)C)ncc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccnc2c1ccc(c2C)C)C
• InChI: InChI=1S/C23H31N5/c1-17-7-8-20-21(9-10-24-22(20)18(17)2)28-12-5-6-19(16-28)23-25-11-13-27(23)15-14-26(3)4/h7-11,13,19H,5-6,12,14-16H2,1-4H3
• InChIKey: SNOGALCOFTWNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(7,8-dimethylquinolin-4-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(7,8-dimethyl-4-quinolinyl)-3-piperidinyl]-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): -1.1420196
• LogD (pH = 7.4): 1.4415097
• Log P: 3.938312
• 摩尔折射率: 116.4438 cm^3
• 极化性: 45.275578 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: 3.38
• LOG S: -3.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5