1-methyl-2-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 482758
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c2nc3c(n2C)cccc3)n(cnc1c1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-26-14-12-18(13-15-26)28-16-24-21(17-8-4-3-5-9-17)22(28)23-25-19-10-6-7-11-20(19)27(23)2/h3-11,16,18H,12-15H2,1-2H3
• InChIKey: LBDDCSINVQDXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-phenylimidazol-4-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21852101
• LogD (pH = 7.4): 1.7217765
• Log P: 3.5930393
• 摩尔折射率: 122.9111 cm^3
• 极化性: 46.370277 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.77
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3