2-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase编号: 852479
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2c3c(nc(c2)C)cccc3)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C24H25N5/c1-18-15-23(21-9-2-3-10-22(21)27-18)28-13-6-7-19(16-28)24-26-12-14-29(24)17-20-8-4-5-11-25-20/h2-5,8-12,14-15,19H,6-7,13,16-17H2,1H3
• InChIKey: HQYGNSWMCRMVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 2-methyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• 别名: 2-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.808499
• LogD (pH = 7.4): 2.3168848
• Log P: 3.6124675
• 摩尔折射率: 114.8673 cm^3
• 极化性: 45.152096 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4