1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 842481
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCN(CC1)Cc1ncccc1C)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-17-7-6-10-23-20(17)15-26-11-13-27(14-12-26)16-21-18(2)24-22(25-21)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H,24,25)
• InChIKey: SPUGNUGMXKMUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.520183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1019521
• LogD (pH = 7.4): 2.8369875
• Log P: 3.0507896
• 摩尔折射率: 120.3094 cm^3
• 极化性: 43.049866 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.31
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5