2-methyl-4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 818004
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(N2CCN(Cc3n(ccn3)CCC)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5/c1-3-9-26-10-8-22-21(26)16-24-11-13-25(14-12-24)20-15-17(2)23-19-7-5-4-6-18(19)20/h4-8,10,15H,3,9,11-14,16H2,1-2H3
• InChIKey: VYNSOAOHUSUZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 2-methyl-4-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}quinoline
• 别名: 2-methyl-4-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26766413
• LogD (pH = 7.4): 1.7624054
• Log P: 2.99961
• 摩尔折射率: 106.1132 cm^3
• 极化性: 41.74244 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: 3.15
• LOG S: -3.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5