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

• ChemBase编号: 573866
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(N2CCN(Cc3n(ccn3)C)CC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-22-9-8-20-18(22)14-23-10-12-24(13-11-23)17-7-6-15-4-3-5-16(25-2)19(15)21-17/h3-9H,10-14H2,1-2H3
• InChIKey: ODQBAZSCDUAEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 8-methoxy-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}quinoline
• 别名: 8-methoxy-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5440598
• LogD (pH = 7.4): 2.381468
• Log P: 2.425696
• 摩尔折射率: 99.0258 cm^3
• 极化性: 38.78518 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.27
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4