6-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 788223
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(CN2C(CCn3c(ncc3)C)CCCC2)c2c(nccc2)ccc1C
• Canonical SMILES: Cc1ccc2c(c1CN1CCCCC1CCn1ccnc1C)cccn2
• InChI: InChI=1S/C22H28N4/c1-17-8-9-22-20(7-5-11-24-22)21(17)16-26-13-4-3-6-19(26)10-14-25-15-12-23-18(25)2/h5,7-9,11-12,15,19H,3-4,6,10,13-14,16H2,1-2H3
• InChIKey: FZIHAERSFBXDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-methyl-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 6-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78124654
• LogD (pH = 7.4): 0.89521295
• Log P: 3.5858033
• 摩尔折射率: 106.622 cm^3
• 极化性: 42.398853 Å^3
• 极化表面积: 33.95 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: 2.99
• LOG S: -3.29
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5